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Author(s): Kollias, AC; Domin, D; Hill, G;
Frenklach, M; Golden, DM; Lester, WA |
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Title: Quantum Monte Carlo study of
heats of formation and bond dissociation energies of small hydrocarbons |
|
Source: INTERNATIONAL JOURNAL OF
CHEMICAL KINETICS, 37 (10): 583-592 OCT 2005 |
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Record
2 of 129 |
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Author(s): Tarczay, G; Miller, TA; Czako,
G; Csaszar, AG |
|
Title: Accurate ab initio determination
of spectroscopic and thermochemical properties of mono- and dichlorocarbenes |
|
Source: PHYSICAL CHEMISTRY CHEMICAL
PHYSICS, 7 (15): 2881-2893 2005 |
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Record
3 of 129 |
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Author(s): Schuurman, MS; Allen, WD;
Schaefer, HF |
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Title: The ab initio limit quartic
force field of BH3 |
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Source: JOURNAL OF COMPUTATIONAL
CHEMISTRY, 26 (11): 1106-1112 AUG 2005 |
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Record
4 of 129 |
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Author(s): Csaszar, AG; Czako, G;
Furtenbacher, T; Tennyson, J; Szalay, V; Shirin, SV; Zobov, NF; Polyansky, OL |
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Title: On equilibrium structures of the
water molecule |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 122
(21): Art. No. 214305 JUN 1 2005 |
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Record
5 of 129 |
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Author(s): Boese, AD; Klopper, W; Martin,
JML |
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Title: Anharmonic force fields and
thermodynamic functions using density functional theory |
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Source: MOLECULAR PHYSICS, 103 (6-8):
863-876 MAR-APR 2005 |
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Record
6 of 129 |
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Author(s): Andersson, MP; Uvdal, P |
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Title: New scale factors for harmonic
vibrational frequencies using the B3LYP density functional method with the
triple-xi basis set 6-311+G(d,p) |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A,
109 (12): 2937-2941 MAR 31 2005 |
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Record
7 of 129 |
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Author(s): Czako, G; Furtenbacher, T;
Csaszar, AG; Szalay, V |
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Title: Variational vibrational
calculations using high-order anharmonic force fields |
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Source: MOLECULAR PHYSICS, 102 (23-24):
2411-2423 DEC 10 2004 |
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Record
8 of 129 |
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Author(s): Allen, WD; Czinki, E; Csaszar,
AG |
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Title: Molecular structure of proline |
|
Source: CHEMISTRY-A EUROPEAN JOURNAL, 10
(18): 4512-4517 SEP 20 2004 |
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Record
9 of 129 |
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Author(s): Schuurman, MS; Muir, SR; Allen,
WD; Schaefer, HF |
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Title: Toward subchemical accuracy in
computational thermochemistry: Focal point analysis of the heat of formation
of NCO and [H,N,C,O] isomers |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 120
(24): 11586-11599 JUN 22 2004 |
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Record
10 of 129 |
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Author(s): DeKock, RL; McGuire, MJ;
Piecuch, P; Allen, WD; Schaefer, HF; Kowalski, K; Kucharski, SA; Musial, M;
Bonner, AR; Spronk, SA; Lawson, DB; Laursen, SL |
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Title: The electronic structure and
vibrational spectrum of trans-HNOO |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A,
108 (15): 2893-2903 APR 15 2004 |
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Record
11 of 129 |
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Author(s): Boese, AD; Martin, JML |
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Title: Vibrational spectra of the
azabenzenes revisited: Anharmonic force fields |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A,
108 (15): 3085-3096 APR 15 2004 |
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Record
12 of 129 |
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Author(s): Csaszar, AG |
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Title: Molecular structures of
fluorinated cyclobutenes: A coupled-cluster investigation |
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Source: JOURNAL OF PHYSICAL CHEMISTRY A,
108 (11): 2002-2007 MAR 18 2004 |
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Record
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Author(s): Wang, ZY; Zhang, XM; Qiao, QA;
Jia, HY |
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Title: Analytic potential of three-atom
interaction for pathway reaction of CO2 constructed by perturbation potential
of two-body |
|
Source: ACTA CHIMICA SINICA, 61 (10):
1567-1571 OCT 2003 |
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Record
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Author(s): Dixon, DA; Feller, D; Zhan, CG;
Francisco, JS |
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Title: The gas and solution phase
acidities of HNO, HOONO, HONO, and HONO2 |
|
Source: INTERNATIONAL JOURNAL OF MASS
SPECTROMETRY, 227 (3): 421-438 JUL 2003 |
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Record
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Author(s): Csaszar, AG; Leininger, ML;
Szalay, V |
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Title: The standard enthalpy of
formation of CH2 |
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Source: JOURNAL OF CHEMICAL PHYSICS, 118
(23): 10631-10642 JUN 15 2003 |
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Record
16 of 129 |
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Author(s): Liu, ML; Lee, CL; Bezant, A;
Tarczay, G; Clark, RJ; Miller, TA; Chang, BC |
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Title: Dispersed fluorescence spectra
of the CCl2 (A)over-tilde-(X)over-tilde vibronic bands |
|
Source: PHYSICAL CHEMISTRY CHEMICAL
PHYSICS, 5 (7): 1352-1358 2003 |
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Record
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Author(s): Feller, D; Dixon, DA; Francisco,
JS |
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Title: Coupled cluster theory
determination of the heats of formation of combustion-related compounds: CO,
HCO, CO2, HCO2, HOCO, HC(O)OH, and HC(O)OOH |
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Source: JOURNAL OF PHYSICAL CHEMISTRY A,
107 (10): 1604-1617 MAR 13 2003 |
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Record
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Author(s): Robertson, EG; McNaughton, D |
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Title: IR spectroscopy of OP-X and
derivatives: Mistaken identity on a large scale |
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Source: JOURNAL OF PHYSICAL CHEMISTRY A,
107 (5): 642-650 FEB 6 2003 |
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Record
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Author(s): Matzger, AJ; Lewis, KD; Nathan,
CE; Peebles, SA; Peebles, RA; Kuczkowski, RL; Stanton, JF; Oh, JJ |
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Title: Structures of diethynyl sulfide
and bis(phenylethynyl) sulfide |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A,
106 (50): 12110-12116 DEC 19 2002 |
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Record
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Author(s): Zhou, YZ; Xie, DQ; Lu, YH |
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Title: Assignment and statistical
distribution of the highly excited vibrational energy levels of CO2 |
|
Source: ACTA CHIMICA SINICA, 60 (8):
1405-1410 AUG 2002 |
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Record
21 of 129 |
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Author(s): Halter, RJ; Fimmen, RL; McMahon,
RJ; Peebles, SA; Kuczkowski, RL; Stanton, JF |
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Title: Microwave spectra and molecular
structures of (Z)-pent-2-en-4-ynenitrile and maleonitrile |
|
Source: JOURNAL OF THE AMERICAN CHEMICAL
SOCIETY, 123 (49): 12353-12363 DEC 12 2001 |
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Record
22 of 129 |
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Author(s): Polic, S; Senegacnik, M; Kobal,
I; Zielinski, M |
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Title: Activated complex in the
decomposition of N2O over Cu |
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Source: POLISH JOURNAL OF CHEMISTRY, 75
(11): 1729-1738 NOV 2001 |
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Record
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Author(s): Feller, D; Dixon, DA |
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Title: Extended benchmark studies of
coupled cluster theory through triple excitations |
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Source: JOURNAL OF CHEMICAL PHYSICS, 115
(8): 3484-3496 AUG 22 2001 |
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Record
24 of 129 |
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Author(s): Sinnokrot, MO; Sherrill, CD |
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Title: Density functional theory
predictions of anharmonicity and spectroscopic constants for diatomic
molecules |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 115
(6): 2439-2448 AUG 8 2001 |
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Record
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Author(s): Yang, SF; Halonen, L; Campargue,
A |
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Title: Refined local mode analysis of
the stretching vibrational levels of C2D2 |
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Source: MOLECULAR PHYSICS, 99 (15):
1303-1309 AUG 2001 |
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Record
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Author(s): Lapinski, A; Spanget-Larsen, J;
Waluk, J; Radziszewski, JG |
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Title: Vibrations of nitrous oxide:
Matrix isolation Fourier transform infrared spectroscopy of twelve N2O
isotopomers |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 115
(4): 1757-1764 JUL 22 2001 |
|
Record
27 of 129 |
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Author(s): Zemva, P; Lesar, A; Kobal, I;
Senegacnik, M |
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Title: Interpretation of kinetic
isotope effects in the decomposition of N2O over CoO |
|
Source: CHEMICAL PHYSICS, 264 (3):
413-418 MAR 1 2001 |
|
Record
28 of 129 |
|
Author(s): Wang, F; Larkins, FP; Brunger,
MJ; Michalewicz, MT; Winkler, DA |
|
Title: Core molecular orbital
contribution to N2O isomerization as studied using theoretical electron
momentum spectroscopy |
|
Source: SPECTROCHIMICA ACTA PART
A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 57 (1): 9-15 JAN 2001 |
|
Record
29 of 129 |
|
Author(s): Gonzalez, M; Valero, R; Sayos, R |
|
Title: Ab initio and quasiclassical
trajectory study of the N(D-2) plus NO(X (2)Pi)-> O(D-1)+N-2(X
(1)Sigma(+)(g)) reaction on the lowest (1)A(') potential energy surface |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 113
(24): 10983-10998 DEC 22 2000 |
|
Record
30 of 129 |
|
Author(s): Zuniga, J; Bastida, A; Alacid,
M; Requena, A |
|
Title: Excited vibrational states and
potential energy function for OCS determined using generalized internal
coordinates |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 113
(14): 5695-5704 OCT 8 2000 |
|
Record
31 of 129 |
|
Author(s): Kochikov, IV; Tarasov, YI;
Spiridonov, VP; Kuramshina, GM; Saakjan, AS; Yagola, AG |
|
Title: The use of ab initio anharmonic
force fields in experimental studies of equilibrium molecular geometry |
|
Source: JOURNAL OF MOLECULAR STRUCTURE,
550: 429-438 Sp. Iss. SI SEP 5 2000 |
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Record
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|
Author(s): Russell, AJ; Spackman, MA |
|
Title: Contracted basis sets for
electrical property calculations derived from Second-order Moller-Plesset
theory atomic natural orbitals |
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Source: THEORETICAL CHEMISTRY ACCOUNTS,
104 (5): 385-391 AUG 2000 |
|
Record
33 of 129 |
|
Author(s): Russell, AJ; Spackman, MA |
|
Title: An ab initio study of
vibrational corrections to the electrical properties of ethylene |
|
Source: MOLECULAR PHYSICS, 98 (13):
855-865 JUL 10 2000 |
|
Record
34 of 129 |
|
Author(s): Russell, AJ; Spackman, MA |
|
Title: An ab initio study of
vibrational corrections to the electrical properties of ethane |
|
Source: MOLECULAR PHYSICS, 98 (13):
867-874 JUL 10 2000 |
|
Record
35 of 129 |
|
Author(s): Russell, AJ; Spackman, MA |
|
Title: An ab initio study of
vibrational corrections to the electrical properties of the fluoromethanes:
CH3F, CH2F2, CHF3 and CF4 |
|
Source: MOLECULAR PHYSICS, 98 (10):
633-642 MAY 20 2000 |
|
Record
36 of 129 |
|
Author(s): Lu, YH; Xie, DQ; Yan, GS |
|
Title: A potential energy surface for
the electronic ground state of CO2 |
|
Source: INTERNATIONAL JOURNAL OF QUANTUM
CHEMISTRY, 78 (4): 269-280 JUN 15 2000 |
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Record
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Author(s): Aarset, K; Csaszar, AG; Sibert,
EL; Allen, WD; Schaefer, HF; Klopper, W; Noga, J |
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Title: Anharmonic force field,
vibrational energies, and barrier to inversion of SiH3- |
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Source: JOURNAL OF CHEMICAL PHYSICS, 112
(9): 4053-4063 MAR 1 2000 |
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Record
38 of 129 |
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Author(s): Wang, F; Harcourt, RD |
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Title: Electronic structure study of
the N2O isomers using post-Hartree-Fock and density functional theory
calculations |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A,
104 (6): 1304-1310 FEB 17 2000 |
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Record
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Author(s): McMahon, RJ; Halter, RJ; Fimmen,
RL; Wilson, RJ; Peebles, SA; Kuczkowski, RL; Stanton, JF |
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Title: Equilibrium structure of
cis-hex-3-ene-1,5-diyne and relevance to the Bergman cyclization |
|
Source: JOURNAL OF THE AMERICAN CHEMICAL
SOCIETY, 122 (5): 939-949 FEB 9 2000 |
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Author(s): Zuniga, J; Bastida, A; Alacid,
M; Requena, A |
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Title: Global potential energy surfaces
for the CO2 and CS2 molecules |
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Source: CHEMICAL PHYSICS LETTERS, 313
(3-4): 670-678 NOV 12 1999 |
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Author(s): Lu, YH; Xian, H; Xie, DQ; Yan,
GS |
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Title: Theoretical study for potential
energy surface and vibrational excited states of CO2 |
|
Source: CHEMICAL JOURNAL OF CHINESE
UNIVERSITIES-CHINESE, 20 (8): 1291-1294 AUG 1999 |
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Record
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Author(s): Tarczay, G; Csaszar, AG;
Klopper, W; Szalay, V; Allen, WD; Schaefer, HF |
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Title: The barrier to linearity of
water |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 110
(24): 11971-11981 JUN 22 1999 |
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Record
43 of 129 |
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Author(s): Zunga, J; Alacid, M; Bastida, A;
Carvajal, FJ; Requena, A |
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Title: Determination of a potential
energy surface for CO2 using generalized internal vibrational coordinates |
|
Source: JOURNAL OF MOLECULAR
SPECTROSCOPY, 195 (1): 137-146 MAY 1999 |
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Author(s): Herman, M; Lievin, J; Vander
Auwera, J; Campargue, A |
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Title: Advances in chemical physics -
Global and accurate vibration Hamiltonians from high-resolution molecular
spectroscopy - General introduction |
|
Source: ADVANCES IN CHEMICAL PHYSICS,
VOL 108, 108: 1-+ 1999 |
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Book
series title:
ADVANCES IN CHEMICAL PHYSICS |
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Author(s): Breidung, J; Burger, H;
McNaughton, D; Senzlober, M; Thiel, W |
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Title: Ab initio and high resolution
infrared study of FC CBr |
|
Source: SPECTROCHIMICA ACTA PART
A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 55 (3): 695-708 MAR 1999 |
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Author(s): Van Huis, TJ; Leininger, ML;
Sherrill, CD; Schaefer, HF |
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Title: Full configuration interaction
energies, geometries, and quartic force fields of the nitrenium ion |
|
Source: COLLECTION OF CZECHOSLOVAK
CHEMICAL COMMUNICATIONS, 63 (8): 1107-1142 AUG 1998 |
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Author(s): Demaison, J; Bouddou, A;
Margules, L |
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Title: Ab initio bond lengths |
|
Source: JOURNAL DE CHIMIE PHYSIQUE ET DE
PHYSICO-CHIMIE BIOLOGIQUE, 95 (8): 1804-1817 SEP 1998 |
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Record
48 of 129 |
|
Author(s): Winstead, C; McKoy, V |
|
Title: Electron collisions with nitrous
oxide |
|
Source: PHYSICAL REVIEW A, 57 (5):
3589-3597 MAY 1998 |
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Record
49 of 129 |
|
Author(s): Nxumalo, LM; Ford, TA |
|
Title: The Fourier transform infrared
spectrum of the boron trifluoride nitrous oxide complex |
|
Source: SPECTROCHIMICA ACTA PART
A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 53 (14): 2511-2524 DEC 1997 |
|
Record
50 of 129 |
|
Author(s): Feller, D; Peterson, KA |
|
Title: An examination of intrinsic
errors in electronic structure methods using the Environmental Molecular
Sciences Laboratory computational results database and the Gaussian-2 set |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 108
(1): 154-176 JAN 1 1998 |
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Record
51 of 129 |
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Author(s): Martin, JML; Lee, TJ; Taylor, PR |
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Title: A purely ab initio spectroscopic
quality quartic force field for acetylene |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 108
(2): 676-691 JAN 8 1998 |
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Record
52 of 129 |
|
Author(s): Bailleux, S; Bogey, M; Demuynck,
C; Destombes, JL; Liu, YY; Csaszar, AG |
|
Title: Ab initio study and
millimeter-wave spectroscopy of P2O |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 107
(20): 8317-8326 NOV 22 1997 |
|
Record
53 of 129 |
|
Author(s): Breidung, J; Thiel, W |
|
Title: Equilibrium structure and
spectroscopic constants of dichloroethyne: An ab initio study |
|
Source: JOURNAL OF MOLECULAR
SPECTROSCOPY, 185 (1): 115-122 SEP 1997 |
|
Record
54 of 129 |
|
Author(s): Csaszar, AG; Mills, IM |
|
Title: Vibrational energy levels of
water |
|
Source: SPECTROCHIMICA ACTA PART
A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 53 (8): 1101-1122 JUL 30 1997 |
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Record
55 of 129 |
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Author(s): Dressler, S; Thiel, W |
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Title: Anharmonic force fields from
density functional theory |
|
Source: CHEMICAL PHYSICS LETTERS, 273
(1-2): 71-78 JUL 11 1997 |
|
Record
56 of 129 |
|
Author(s): Yan, GS; Xian, H; Xie, DQ |
|
Title: A potential energy surface for
the electronic ground state of N2O |
|
Source: CHEMICAL PHYSICS LETTERS, 271
(1-3): 157-162 JUN 6 1997 |
|
Record
57 of 129 |
|
Author(s): Ribeiro, MCC; Santos, PS |
|
Title: Vibrational dephasing in liquid
carbonyl sulfide: Comparison between molecular dynamics of rigid and flexible
molecular models |
|
Source: JOURNAL OF MOLECULAR LIQUIDS, 71
(1): 25-38 FEB 1997 |
|
Record
58 of 129 |
|
Author(s): Peterson, KA; Dunning, TH |
|
Title: Benchmark calculations with
correlated molecular wave functions .8. Bond energies and equilibrium
geometries of the CHn and C2Hn (n=1-4) series |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 106
(10): 4119-4140 MAR 8 1997 |
|
Record
59 of 129 |
|
Author(s): Csaszar, AG |
|
Title: Isomers of P2S2 |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY A,
101 (2): 201-207 JAN 9 1997 |
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Record
60 of 129 |
|
Author(s): Zaki, K; GelizeDuvignau, M;
Pouchan, C |
|
Title: Ab initio Cl calculations of the
anharmonic force field of methylene-imine CH2NH |
|
Source: JOURNAL DE CHIMIE PHYSIQUE ET DE
PHYSICO-CHIMIE BIOLOGIQUE, 94 (1): 37-53 JAN 1997 |
|
Record
61 of 129 |
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Author(s): Zuniga, J; Alacid, M; Bastida,
A; Requena, A |
|
Title: Variational calculations of
vibrational states of N2O using hyperspherical normal coordinates |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 105
(15): 6099-6110 OCT 15 1996 |
|
Record
62 of 129 |
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Author(s): Scott, AP; Radom, L |
|
Title: Harmonic vibrational
frequencies: An evaluation of Hartree-Fock, Moller-Plesset, quadratic
configuration interaction, density functional theory, and semiempirical scale
factors |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY,
100 (41): 16502-16513 OCT 10 1996 |
|
Record
63 of 129 |
|
Author(s): Breidung, J; Hansen, T; Thiel, W |
|
Title: Equilibrium structure and
spectroscopic constants of difluoroethyne: An ab initio study |
|
Source: JOURNAL OF MOLECULAR
SPECTROSCOPY, 179 (1): 73-78 SEP 1996 |
|
Record
64 of 129 |
|
Author(s): Szalay, PG |
|
Title: Structure and spectra of the
thioketenyl (HCCS) radical in its ground and first excited states obtained by
ab initio coupled-cluster methods |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 105
(7): 2735-2743 AUG 15 1996 |
|
Record
65 of 129 |
|
Author(s): Russell, AJ; Spackman, MA |
|
Title: Accurate ab initio study of
acetylene - Vibrational and rotational corrections to electrical properties |
|
Source: MOLECULAR PHYSICS, 88 (4):
1109-1136 JUL 1996 |
|
Record
66 of 129 |
|
Author(s): Zaki, K; Pouchan, C |
|
Title: Ab initio calculation of
anharmonicity in the vibrational spectra of Hobo |
|
Source: JOURNAL DE CHIMIE PHYSIQUE ET DE
PHYSICO-CHIMIE BIOLOGIQUE, 93 (3): 563-574 MAR 1996 |
|
Record
67 of 129 |
|
Author(s): Sarpal, BK; Pfingst, K;
Nestmann, BM; Peyerimhoff, SD |
|
Title: Study of electron scattering by
N2O using the polyatomic R-matrix method |
|
Source: JOURNAL OF PHYSICS B-ATOMIC
MOLECULAR AND OPTICAL PHYSICS, 29 (4): 857-873 FEB 28 1996 |
|
Record
68 of 129 |
|
Author(s): Csaszar, AG |
|
Title: Conformers of gaseous
alpha-alanine |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY,
100 (9): 3541-3551 FEB 29 1996 |
|
Record
69 of 129 |
|
Author(s): Chandrasekher, CA; Griffith, KS;
Gellene, GI |
|
Title: Symmetry breaking and electron
correlation in O-2(-), O-2, and O-2(+): A comparison of coupled cluster and
quadratic configuration interaction approaches |
|
Source: INTERNATIONAL JOURNAL OF QUANTUM
CHEMISTRY, 58 (1): 29-39 APR 5 1996 |
|
Record
70 of 129 |
|
Author(s): Ma, BY; Yamaguchi, Y; Schaefer,
HF |
|
Title: Spectroscopic constants and
potential energy surfaces for the possible interstellar molecules AlNC and
AlCN |
|
Source: MOLECULAR PHYSICS, 86 (6):
1331-1337 DEC 20 1995 |
|
Record
71 of 129 |
|
Author(s): BOTSCHWINA, P; FLUGGE, J;
SEBALD, P |
|
Title: A THEORETICAL INVESTIGATION OF
C5O |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY,
99 (24): 9755-9761 JUN 15 1995 |
|
Record
72 of 129 |
|
Author(s): EAST, ALL; ALLEN, WD;
KLIPPENSTEIN, SJ |
|
Title: THE ANHARMONIC-FORCE FIELD AND
EQUILIBRIUM MOLECULAR-STRUCTURE OF KETENE |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 102
(21): 8506-8532 JUN 1 1995 |
|
Record
73 of 129 |
|
Author(s): BREIDUNG, J; BURGER, H;
SENZLOBER, M; THIEL, W |
|
Title: THE VIBRATIONAL-SPECTRUM OF
FLUOROCHLOROETHYNE FCCCL - AB-INITIO CALCULATIONS AND HIGH-RESOLUTION
INFRARED STUDIES |
|
Source: BERICHTE DER
BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 99 (3): 282-288 MAR
1995 |
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Record
74 of 129 |
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Author(s): TEMSAMANI, MA; HERMAN, M |
|
Title: THE VIBRATIONAL-ENERGY LEVELS IN
ACETYLENE (C2H2)-C-12 - TOWARDS A REGULAR PATTERN AT HIGHER ENERGIES |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 102
(16): 6371-6384 APR 22 1995 |
|
Record
75 of 129 |
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Author(s): BIGWOOD, R; GRUEBELE, M |
|
Title: A SIMPLE MATRIX MODEL OF
INTRAMOLECULAR VIBRATIONAL REDISTRIBUTION AND ITS IMPLICATIONS |
|
Source: CHEMICAL PHYSICS LETTERS, 235
(5-6): 604-613 MAR 31 1995 |
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Record
76 of 129 |
|
Author(s): STEPHENSON, EH; SMYK, B;
MACDONALD, JN |
|
Title: AB-INITIO PERSPECTIVE ON THE
EXPERIMENTAL IDENTIFICATION OF CHLOROFORMIC ACID BY IR SPECTROSCOPY |
|
Source: JOURNAL OF THE CHEMICAL
SOCIETY-FARADAY TRANSACTIONS, 91 (5): 789-792 MAR 7 1995 |
|
Record
77 of 129 |
|
Author(s): MEHTA, A; STUCHEBRUKHOV, AA;
MARCUS, RA |
|
Title: IVR IN OVERTONES OF THE
ACETYLENIC C-H STRETCH IN PROPYNE |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY,
99 (9): 2677-2683 MAR 2 1995 |
|
Record
78 of 129 |
|
Author(s): MARTIN, JML; FRANCOIS, JP;
GIJBELS, R |
|
Title: ACCURATE AB-INITIO QUARTIC
FORCE-FIELDS FOR THE SULFUR-COMPOUNDS H2S, CS2, OCS, AND CS |
|
Source: JOURNAL OF MOLECULAR
SPECTROSCOPY, 169 (2): 445-457 FEB 1995 |
|
Record
79 of 129 |
|
Author(s): TANG, JA; SAITO, S |
|
Title: MICROWAVE-SPECTRUM OF THE C3S
MOLECULE IN THE VIBRATIONALLY EXCITED-STATES OF BENDING MODES, NU(4) AND
NU(5) |
|
Source: JOURNAL OF MOLECULAR
SPECTROSCOPY, 169 (1): 92-107 JAN 1995 |
|
Record
80 of 129 |
|
Author(s): BREIDUNG, J; THIEL, W |
|
Title: THE ANHARMONIC-FORCE FIELDS OF
ARSINE, STIBINE, AND BISMUTINE |
|
Source: JOURNAL OF MOLECULAR
SPECTROSCOPY, 169 (1): 166-180 JAN 1995 |
|
Record
81 of 129 |
|
Author(s): DACHSEL, H; SOSNA, D; QUAPP, W |
|
Title: AN APPROACH TO A REALISTIC
VISUALIZATION OF CURVILINEAR MOLECULAR VIBRATIONS |
|
Source: THEOCHEM-JOURNAL OF MOLECULAR
STRUCTURE, 121: 35-42 DEC 10 1994 |
|
Record
82 of 129 |
|
Author(s): WLODARCZAK, G; DEMAISON, J;
HEINEKING, N; CSASZAR, AG |
|
Title: THE ROTATIONAL SPECTRUM OF
PROPENE - INTERNAL-ROTATION ANALYSIS AND AB-INITIO AND EXPERIMENTAL
CENTRIFUGAL-DISTORTION CONSTANTS |
|
Source: JOURNAL OF MOLECULAR
SPECTROSCOPY, 167 (2): 239-247 OCT 1994 |
|
Record
83 of 129 |
|
Author(s): CSASZAR, AG |
|
Title: ANHARMONIC-FORCE FIELD OF N2O |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY,
98 (36): 8823-8826 SEP 8 1994 |
|
Record
84 of 129 |
|
Author(s): ANDRES, JL; BERTRAN, J; DURAN,
M; MARTI, J |
|
Title: VIBRATIONAL STARK-EFFECT AND
VIBRATIONAL STATIC ELECTRIC PROPERTIES OF N2O |
|
Source: INTERNATIONAL JOURNAL OF QUANTUM
CHEMISTRY, 52 (1): 9-15 SEP 15 1994 |
|
Record
85 of 129 |
|
Author(s): BURGER, H; KUNA, R; MA, S;
BREIDUNG, J; THIEL, W |
|
Title: THE VIBRATIONAL-SPECTRA OF
KRYPTON AND XENON DIFLUORIDE - HIGH-RESOLUTION INFRARED STUDIES AND AB-INITIO
CALCULATIONS |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 101
(1): 1-14 JUL 1 1994 |
|
Record
86 of 129 |
|
Author(s): BOGEY, M; BOLVIN, H; CORDONNIER,
M; DEMUYNCK, C; DESTOMBES, JL; CSASZAR, AG |
|
Title: MILLIMETER-WAVE AND
SUBMILLIMETER-WAVE SPECTROSCOPY OF DIBRIDGED SI2H2 ISOTOPOMERS - EXPERIMENTAL
AND THEORETICAL STRUCTURE |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 100
(12): 8614-8624 JUN 15 1994 |
|
Record
87 of 129 |
|
Author(s): HORN, M; BOTSCHWINA, P; FLUGGE,
J |
|
Title: A THEORETICAL INVESTIGATION OF
NC3NC |
|
Source: THEORETICA CHIMICA ACTA, 88 (1):
1-12 MAR 1994 |
|
Record
88 of 129 |
|
Author(s): BREIDUNG, J; THIEL, W |
|
Title: THEORETICAL-STUDY OF THE
HARMONIC AND ANHARMONIC-FORCE FIELDS OF PHOSPHORUS PENTAFLUORIDE |
|
Source: JOURNAL OF MOLECULAR STRUCTURE,
320: 39-47 APR 14 1994 |
|
Record
89 of 129 |
|
Author(s): ANDRES, JL; BERTRAN, J; DURAN,
M; MARTI, J |
|
Title: PERTURBED INFRARED-SPECTRUM AND
VIBRATIONAL CONTRIBUTION TO ELECTRIC PROPERTIES OF CO2 - AN AB-INITIO SCF
STUDY |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY,
98 (11): 2803-2808 MAR 17 1994 |
|
Record
90 of 129 |
|
Author(s): WLADKOWSKI, BD; EAST, ALL;
MIHALICK, JE; ALLEN, WD; BRAUMAN, JI |
|
Title: THE PROTON-TRANSFER SURFACE OF
CH3OHF- |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 100
(3): 2058-2088 FEB 1 1994 |
|
Record
91 of 129 |
|
Author(s): SEEGER, S; BOTSCHWINA, P;
FLUGGE, J; REISENAUER, HP; MAIER, G |
|
Title: C3S - A MOLECULE OF INTEREST TO
INTERSTELLAR CLOUD CHEMISTRY |
|
Source: THEOCHEM-JOURNAL OF MOLECULAR
STRUCTURE, 109: 213-225 JAN 14 1994 |
|
Record
92 of 129 |
|
Author(s): RAUK, A; ARMSTRONG, DA; YU, D |
|
Title: THE LIFETIMES OF GAS-PHASE
CO2(CENTER-DOT-) AND N2O(CENTER-DOT-) CALCULATED FROM THE
TRANSITION-PROBABILITY OF THE AUTODETACHMENT PROCESS A(-)-]A+E(-) |
|
Source: INTERNATIONAL JOURNAL OF
CHEMICAL KINETICS, 26 (1): 7-24 JAN 1994 |
|
Record
93 of 129 |
|
Author(s): KOBAYASHI, R; BLUDSKY, O; KOCH,
H; JORGENSEN, P |
|
Title: QUARTIC COUPLED-CLUSTER
FORCE-FIELDS FOR THE DIAZENE ISOMERS |
|
Source: CHEMICAL PHYSICS LETTERS, 215
(6): 576-581 DEC 17 1993 |
|
Record
94 of 129 |
|
Author(s): BOCQUET, R; BOUCHER, D; CHEN, W;
DEMAISON, J; WLODARCZAK, G; WILLNER, H |
|
Title: THE SUBMILLIMETER-WAVE
ROTATIONAL SPECTRUM OF OCSE |
|
Source: JOURNAL DE CHIMIE PHYSIQUE ET DE
PHYSICO-CHIMIE BIOLOGIQUE, 90 (9): 1627-1630 SEP 1993 |
|
Record
95 of 129 |
|
Author(s): KLEPEIS, NE; EAST, ALL; CSASZAR,
AG; ALLEN, WD; LEE, TJ; SCHWENKE, DW |
|
Title: THE [FHCI]- MOLECULAR ANION -
STRUCTURAL ASPECTS, GLOBAL SURFACE, AND VIBRATIONAL EIGENSPECTRUM |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 99
(5): 3865-3897 SEP 1 1993 |
|
Record
96 of 129 |
|
Author(s): WONG, AT; BACSKAY, GB |
|
Title: AB-INITIO POTENTIAL-ENERGY
SURFACE AND VIBRATIONAL FREQUENCIES OF HCN |
|
Source: MOLECULAR PHYSICS, 79 (4):
819-834 JUL 1993 |
|
Record
97 of 129 |
|
Author(s): BOWMAN, JM; GAZDY, B; BENTLEY,
JA; LEE, TJ; DATEO, CE |
|
Title: ABINITIO CALCULATION OF A GLOBAL
POTENTIAL, VIBRATIONAL ENERGIES, AND WAVE-FUNCTIONS FOR HCN/HNC, AND A
SIMULATION OF THE (A)OVER-TILDE-(X)OVER-TILDE EMISSION-SPECTRUM |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 99
(1): 308-323 JUL 1 1993 |
|
Record
98 of 129 |
|
Author(s): THOMAS, JR; DELEEUW, BJ; VACEK,
G; CRAWFORD, TD; YAMAGUCHI, Y; SCHAEFER, HF |
|
Title: THE BALANCE BETWEEN THEORETICAL
METHOD AND BASIS SET QUALITY - A SYSTEMATIC STUDY OF EQUILIBRIUM GEOMETRIES,
DIPOLE-MOMENTS, HARMONIC VIBRATIONAL FREQUENCIES, AND INFRARED INTENSITIES |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 99
(1): 403-416 JUL 1 1993 |
|
Record
99 of 129 |
|
Author(s): WONG, AT; BACSKAY, GB |
|
Title: ABINITIO POTENTIAL-ENERGY
SURFACE AND VIBRATIONAL FREQUENCIES OF N2O |
|
Source: CHEMICAL PHYSICS LETTERS, 207
(4-6): 360-366 MAY 28 1993 |
|
Record
100 of 129 |
|
Author(s): BONE, RGA |
|
Title: AN INVESTIGATION OF THE
STRUCTURE OF WEAKLY BOUND (OCS)(2) |
|
Source: CHEMICAL PHYSICS LETTERS, 206
(1-4): 260-270 APR 30 1993 |
|
Record
101 of 129 |
|
Author(s): MARTIN, JML; TAYLOR, PR; LEE, TJ |
|
Title: ACCURATE ABINITIO QUARTIC
FORCE-FIELDS FOR THE N2O AND CO2 MOLECULES |
|
Source: CHEMICAL PHYSICS LETTERS, 205
(6): 535-542 APR 23 1993 |
|
Record
102 of 129 |
|
Author(s): STUCHEBRUKHOV, AA; MARCUS, RA |
|
Title: THEORETICAL-STUDY OF
INTRAMOLECULAR VIBRATIONAL-RELAXATION OF ACETYLENIC CH VIBRATION FOR V = 1
AND 2 IN LARGE POLYATOMIC-MOLECULES (CX3)3YCCH, WHERE X = H OR D AND Y = C OR
SI |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 98
(8): 6044-6061 APR 15 1993 |
|
Record
103 of 129 |
|
Author(s): COLLINS, CL; YAMAGUCHI, Y;
SCHAEFER, HF |
|
Title: THE BENDING FREQUENCY DELTA-NS
OF DINITROGEN SULFIDE (N2S) - A THEORETICAL-ANALYSIS DEMONSTRATING THE
IMPORTANCE OF CORIOLIS COUPLING TERMS |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 98
(6): 4777-4782 MAR 15 1993 |
|
Record
104 of 129 |
|
Author(s): ALLEN, WD; CSASZAR, AG |
|
Title: ON THE ABINITIO DETERMINATION OF
HIGHER-ORDER FORCE-CONSTANTS AT NONSTATIONARY REFERENCE GEOMETRIES |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 98
(4): 2983-3015 FEB 15 1993 |
|
Record
105 of 129 |
|
Author(s): BOTSCHWINA, P; FLUEGGE, J;
SEEGER, S |
|
Title: THE EQUILIBRIUM GEOMETRY OF
HNCCN+ |
|
Source: JOURNAL OF MOLECULAR
SPECTROSCOPY, 157 (2): 494-498 FEB 1993 |
|
Record
106 of 129 |
|
Author(s): EAST, ALL; JOHNSON, CS; ALLEN,
WD |
|
Title: CHARACTERIZATION OF THE
(X)OVER-TILDE (1)A' STATE OF ISOCYANIC ACID |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 98
(2): 1299-1328 JAN 15 1993 |
|
Record
107 of 129 |
|
Author(s): THOMAS, JR; DELEEUW, BJ; VACEK,
G; SCHAEFER, HF |
|
Title: A SYSTEMATIC THEORETICAL-STUDY
OF THE HARMONIC VIBRATIONAL FREQUENCIES FOR POLYATOMIC-MOLECULES - THE
SINGLE, DOUBLE, AND PERTURBATIVE TRIPLE EXCITATION COUPLED-CLUSTER [CCSD(T)]
METHOD |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 98
(2): 1336-1344 JAN 15 1993 |
|
Record
108 of 129 |
|
Author(s): BRAMLEY, MJ; HANDY, NC |
|
Title: EFFICIENT CALCULATION OF
ROVIBRATIONAL EIGENSTATES OF SEQUENTIALLY BONDED 4-ATOM MOLECULES |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 98
(2): 1378-1397 JAN 15 1993 |
|
Record
109 of 129 |
|
Author(s): KOMORNICKI, A; FITZGERALD, G |
|
Title: MOLECULAR GRADIENTS AND HESSIANS
IMPLEMENTED IN DENSITY FUNCTIONAL THEORY |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 98
(2): 1398-1421 JAN 15 1993 |
|
Record
110 of 129 |
|
Author(s): GETTY, JD; KELLY, PB |
|
Title: VIBRATIONAL ANALYSIS OF THE X2A2
STATE OF THE ALLYL RADICAL |
|
Source: CHEMICAL PHYSICS, 168 (2-3):
357-364 DEC 15 1992 |
|
Record
111 of 129 |
|
Author(s): CANTARELLA, E; CULOT, F; LIEVIN,
J |
|
Title: ABINITIO CALCULATION OF
VIBRATIONAL DIPOLE-MOMENT MATRIX-ELEMENTS .1. METHODS OF CALCULATION AND
DIATOMIC TEST SYSTEMS |
|
Source: PHYSICA SCRIPTA, 46 (6): 489-501
DEC 1992 |
|
Record
112 of 129 |
|
Author(s): WLADKOWSKI, BD; LIM, KF; ALLEN,
WD; BRAUMAN, JI |
|
Title: THE SN2 IDENTITY
EXCHANGE-REACTION CLCH2CN + CL--]CL- + CLCH2CN - EXPERIMENT AND THEORY |
|
Source: JOURNAL OF THE AMERICAN CHEMICAL
SOCIETY, 114 (23): 9136-9153 NOV 4 1992 |
|
Record
113 of 129 |
|
Author(s): CSASZAR, AG |
|
Title: ANHARMONIC-FORCE FIELD OF CO2 |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY,
96 (20): 7898-7904 OCT 1 1992 |
|
Record
114 of 129 |
|
Author(s): MA, NL; SMITH, BJ; RADOM, L |
|
Title: REFINED CALCULATIONS OF THE
STRUCTURES AND STABILITIES OF THE FORMYL (HCO+) AND ISOFORMYL (COH+) CATIONS |
|
Source: CHEMICAL PHYSICS LETTERS, 197
(6): 573-580 SEP 25 1992 |
|
Record
115 of 129 |
|
Author(s): MASLEN, PE; HANDY, NC; AMOS, RD;
JAYATILAKA, D |
|
Title: HIGHER ANALYTIC DERIVATIVES .4.
ANHARMONIC EFFECTS IN THE BENZENE SPECTRUM |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 97
(6): 4233-4254 SEP 15 1992 |
|
Record
116 of 129 |
|
Author(s): BREIDUNG, J; SCHNEIDER, W;
THIEL, W; LEE, TJ |
|
Title: THE VIBRATIONAL FREQUENCIES OF
DIFLUOROETHYNE |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 97
(5): 3498-3499 SEP 1 1992 |
|
Record
117 of 129 |
|
Author(s): MARTIN, JML; FRANCOIS, JP;
GIJBELS, R |
|
Title: 1ST PRINCIPLES COMPUTATION OF
THERMOCHEMICAL PROPERTIES BEYOND THE HARMONIC APPROXIMATION .2. APPLICATION
TO THE AMINO RADICAL NH2 |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 97
(5): 3530-3536 SEP 1 1992 |
|
Record
118 of 129 |
|
Author(s): BRUMM, M; FRENKING, G; BREIDUNG,
J; THIEL, W |
|
Title: LARGE DISCREPANCIES BETWEEN THE
THEORETICALLY PREDICTED AND EXPERIMENTALLY OBSERVED VIBRATIONAL FREQUENCIES
OF ONCL2+ AND ONCLF+ |
|
Source: CHEMICAL PHYSICS LETTERS, 197
(3): 330-334 SEP 11 1992 |
|
Record
119 of 129 |
|
Author(s): ALLEN, WD; CSASZAR, AG; HORNER,
DA |
|
Title: THE PUCKERING INVERSION BARRIER
AND VIBRATIONAL-SPECTRUM OF CYCLOPENTENE - A SCALED QUANTUM-MECHANICAL
FORCE-FIELD ALGORITHM |
|
Source: JOURNAL OF THE AMERICAN CHEMICAL
SOCIETY, 114 (17): 6834-6849 AUG 12 1992 |
|
Record
120 of 129 |
|
Author(s): MARTIN, JML; FRANCOIS, JP;
GIJBELS, R |
|
Title: 1ST PRINCIPLES COMPUTATION OF
THERMOCHEMICAL PROPERTIES BEYOND THE HARMONIC APPROXIMATION .1. METHOD AND
APPLICATION TO THE WATER MOLECULE AND ITS ISOTOPOMERS |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 96
(10): 7633-7645 MAY 15 1992 |
|
Record
121 of 129 |
|
Author(s): LEE, TJ |
|
Title: BOND DISTANCE AND
VIBRATIONAL-SPECTRUM OF THE MOLECULAR CATION NO2+ |
|
Source: CHEMICAL PHYSICS LETTERS, 188
(1-2): 154-158 JAN 3 1992 |
|
Record
122 of 129 |
|
Author(s): SCHNEIDER, W; THIEL, W |
|
Title: ABINITIO CALCULATION OF
ANHARMONIC-FORCE FIELDS FOR THE METHYL, SILYL, GERMYL, AND STANNYL HALIDES |
|
Source: CHEMICAL PHYSICS, 159 (1): 49-66
JAN 1 1992 |
|
Record
123 of 129 |
|
Author(s): GOODMAN, L; OZKABAK, AG; THAKUR,
SN |
|
Title: A BENCHMARK VIBRATIONAL
POTENTIAL SURFACE - GROUND-STATE BENZENE |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY,
95 (23): 9044-9058 NOV 14 1991 |
|
Record
124 of 129 |
|
Author(s): AUGSPURGER, JD; DYKSTRA, CE |
|
Title: ELECTROMAGNETIC PROPERTIES OF
MOLECULES FROM A UNIFORM PROCEDURE FOR DIFFERENTIATION OF MOLECULAR
WAVE-FUNCTIONS TO HIGH-ORDER |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY,
95 (23): 9230-9238 NOV 14 1991 |
|
Record
125 of 129 |
|
Author(s): KABBADJ, Y; HERMAN, M;
DILONARDO, G; FUSINA, L; JOHNS, JWC |
|
Title: THE BENDING ENERGY-LEVELS OF
C2H2 |
|
Source: JOURNAL OF MOLECULAR
SPECTROSCOPY, 150 (2): 535-565 DEC 1991 |
|
Record
126 of 129 |
|
Author(s): MASLEN, PE; JAYATILAKA, D;
COLWELL, SM; AMOS, RD; HANDY, NC |
|
Title: HIGHER ANALYTIC DERIVATIVES .2.
THE 4TH DERIVATIVE OF SELF-CONSISTENT-FIELD ENERGY |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 95
(10): 7409-7417 NOV 15 1991 |
|
Record
127 of 129 |
|
Author(s): BURGER, H; SCHNEIDER, W; SOMMER,
S; THIEL, W; WILLNER, H |
|
Title: THE VIBRATIONAL-SPECTRUM AND
ROTATIONAL-CONSTANTS OF DIFLUOROETHYNE FC=CF - MATRIX AND HIGH-RESOLUTION
INFRARED STUDIES AND ABINITIO CALCULATIONS |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 95
(8): 5660-5669 OCT 15 1991 |
|
Record
128 of 129 |
|
Author(s): GREV, RS; JANSSEN, CL; SCHAEFER,
HF |
|
Title: CONCERNING ZERO-POINT
VIBRATIONAL-ENERGY CORRECTIONS TO ELECTRONIC ENERGIES |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 95
(7): 5128-5132 OCT 1 1991 |
|
Record
129 of 129 |
|
Author(s): SHEN, MZ; XIE, YM; YAMAGUCHI,
YK; SCHAEFER, HF |
|
Title: THE SILYL ANION (SIH3-) - CUBIC
QUARTIC FORCE-FIELD AND ANHARMONIC CONTRIBUTIONS TO THE FUNDAMENTAL
VIBRATIONAL FREQUENCIES |
|
Source: JOURNAL OF CHEMICAL PHYSICS, 94
(12): 8112-8121 Part 1 JUN 15 1991 |