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Record 1 of 23 |
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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 2 of 23 |
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Author(s): Barnett, MP; Capitani, JF; von zur
Gathen, J; Gerhard, J |
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Title: Symbolic calculation in chemistry: Selected
examples |
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Source: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,
100 (2): 80-104 OCT 15 2004 |
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Record 3 of 23 |
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Author(s): Martins, HP |
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Title: Molecular orbital anharmonic estimates for
the infrared spectrum of CO2 |
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Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND
BIOMOLECULAR SPECTROSCOPY, 58 (12): 2621-2632 OCT 2002 |
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Record 4 of 23 |
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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 |
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Source: ACTA CHIMICA SINICA, 60 (8): 1405-1410 AUG
2002 |
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Record 5 of 23 |
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Author(s): Kochikov, IV; Tarasov, YI; Spiridonov,
VP; Kuramshina, GM; Saakjan, AS; Yagola, AG |
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Title: The use of ab initio anharmonic force fields
in experimental studies of equilibrium molecular geometry |
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Source: JOURNAL OF MOLECULAR STRUCTURE, 550:
429-438 Sp. Iss. SI SEP 5 2000 |
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Record 6 of 23 |
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Author(s): Lu, YH; Xie, DQ; Yan, GS |
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Title: A potential energy surface for the
electronic ground state of CO2 |
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Source: INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY,
78 (4): 269-280 JUN 15 2000 |
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Record 7 of 23 |
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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 8 of 23 |
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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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Record 9 of 23 |
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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 |
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Source: CHEMICAL JOURNAL OF CHINESE
UNIVERSITIES-CHINESE, 20 (8): 1291-1294 AUG 1999 |
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Record 10 of 23 |
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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 |
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Source: JOURNAL OF CHEMICAL PHYSICS, 110 (24):
11971-11981 JUN 22 1999 |
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Record 11 of 23 |
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Author(s): Del Bene, JE; Jordan, MJT |
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Title: Vibrational spectroscopy of the hydrogen
bond: an ab initio quantum-chemical perspective |
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Source: INTERNATIONAL REVIEWS IN PHYSICAL
CHEMISTRY, 18 (1): 119-162 JAN-MAR 1999 |
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Record 12 of 23 |
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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 |
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Source: JOURNAL OF MOLECULAR SPECTROSCOPY, 195 (1):
137-146 MAY 1999 |
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Record 13 of 23 |
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Author(s): Mardis, KL; Sibert, EL |
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Title: The effectiveness of Newton's method for
improving ab initio force fields with applications to CO2 and H2CO |
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Source: JOURNAL OF MOLECULAR SPECTROSCOPY, 187 (2):
167-178 FEB 1998 |
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Record 14 of 23 |
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Author(s): Csaszar, AG; Mills, IM |
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Title: Vibrational energy levels of water |
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Source: SPECTROCHIMICA ACTA PART A-MOLECULAR AND
BIOMOLECULAR SPECTROSCOPY, 53 (8): 1101-1122 JUL 30 1997 |
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Record 15 of 23 |
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Author(s): EAST, ALL; ALLEN, WD; KLIPPENSTEIN, SJ |
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Title: THE ANHARMONIC-FORCE FIELD AND EQUILIBRIUM
MOLECULAR-STRUCTURE OF KETENE |
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Source: JOURNAL OF CHEMICAL PHYSICS, 102 (21):
8506-8532 JUN 1 1995 |
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Record 16 of 23 |
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Author(s): CSASZAR, AG |
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Title: ANHARMONIC-FORCE FIELD OF N2O |
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Source: JOURNAL OF PHYSICAL CHEMISTRY, 98 (36):
8823-8826 SEP 8 1994 |
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Record 17 of 23 |
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Author(s): NARAYSZABO, G |
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Title: THEORETICAL CHEMISTRY IN HUNGARY |
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Source: MAGYAR KEMIAI FOLYOIRAT, 100 (5): 193-202
MAY 1994 |
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Record 18 of 23 |
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Author(s): BOGEY, M; BOLVIN, H; CORDONNIER, M;
DEMUYNCK, C; DESTOMBES, JL; CSASZAR, AG |
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Title: MILLIMETER-WAVE AND SUBMILLIMETER-WAVE
SPECTROSCOPY OF DIBRIDGED SI2H2 ISOTOPOMERS - EXPERIMENTAL AND THEORETICAL
STRUCTURE |
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Source: JOURNAL OF CHEMICAL PHYSICS, 100 (12):
8614-8624 JUN 15 1994 |
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Record 19 of 23 |
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Author(s): ANDRES, JL; BERTRAN, J; DURAN, M; MARTI,
J |
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Title: PERTURBED INFRARED-SPECTRUM AND VIBRATIONAL
CONTRIBUTION TO ELECTRIC PROPERTIES OF CO2 - AN AB-INITIO SCF STUDY |
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Source: JOURNAL OF PHYSICAL CHEMISTRY, 98 (11):
2803-2808 MAR 17 1994 |
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Record 20 of 23 |
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Author(s): KOBAYASHI, R; BLUDSKY, O; KOCH, H;
JORGENSEN, P |
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Title: QUARTIC COUPLED-CLUSTER FORCE-FIELDS FOR THE
DIAZENE ISOMERS |
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Source: CHEMICAL PHYSICS LETTERS, 215 (6): 576-581
DEC 17 1993 |
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Record 21 of 23 |
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Author(s): LEE, TJ; DATEO, CE; GAZDY, B; BOWMAN, JM |
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Title: ACCURATE QUARTIC FORCE-FIELDS AND
VIBRATIONAL FREQUENCIES FOR HCN AND HNC |
|
Source: JOURNAL OF PHYSICAL CHEMISTRY, 97 (35):
8937-8943 SEP 2 1993 |
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Record 22 of 23 |
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Author(s): MARTIN, JML; TAYLOR, PR; LEE, TJ |
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Title: ACCURATE ABINITIO QUARTIC FORCE-FIELDS FOR
THE N2O AND CO2 MOLECULES |
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Source: CHEMICAL PHYSICS LETTERS, 205 (6): 535-542
APR 23 1993 |
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Record 23 of 23 |
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Author(s): ALLEN, WD; CSASZAR, AG |
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Title: ON THE ABINITIO DETERMINATION OF
HIGHER-ORDER FORCE-CONSTANTS AT NONSTATIONARY REFERENCE GEOMETRIES |
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Source: JOURNAL OF CHEMICAL PHYSICS, 98 (4):
2983-3015 FEB 15 1993 |