MONOFLUORINATED HYDROGEN-SULFIDE (HFS) - A DEFINITIVE THEORETICAL PREDICTION OF THE INFRARED-SPECTRUM

被引：10

作者：

CRAWFORD, TD

BURTON, NA

SCHAEFER, HF

机构：

[1] Center for Computational Quantum Chemistry, University of Georgia, Athens

来源：

JOURNAL OF CHEMICAL PHYSICS | 1992年 / 96卷 / 03期

关键词：

D O I：

10.1063/1.462055

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

High-level ab initio quantum-mechanical methods have been used to study the HFS molecule. The most advanced method involves a triple-zeta plus double polarization plus f functions (TZ2P + f) basis set in conjunction with the single- and double-excitation coupled-cluster method perturbatively including connected triple excitations, i.e., CCSD(T). Two of the three fundamental vibrational frequencies are in decided disagreement with experiment.

引用

页码：2044 / 2047

页数：4

共 30 条

[1] A SYSTEMATIC THEORETICAL-STUDY OF HARMONIC VIBRATIONAL FREQUENCIES - THE SINGLE AND DOUBLE EXCITATION COUPLED CLUSTER (CCSD) METHOD
BESLER, BH
SCUSERIA, GE
SCHEINER, AC
SCHAEFER, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (01) : 360 - 366
[2] ANALYTIC GRADIENTS FROM CORRELATED WAVE-FUNCTIONS VIA THE 2-PARTICLE DENSITY-MATRIX AND THE UNITARY GROUP-APPROACH
BROOKS, BR
LAIDIG, WD
SAXE, P
GODDARD, JD
YAMAGUCHI, Y
SCHAEFER, HF
[J]. JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (08) : 4652 - 4653
[3] de Leeuw D. M., 1978, Chemical Physics, V34, P287, DOI 10.1016/0301-0104(78)85171-4
[4] INFRARED-SPECTRUM OF SULFUR DIFLUORIDE IN THE GAS-PHASE AROUND 12.5-MU
DEROCHE, JC
BURGER, H
SCHULZ, P
WILLNER, H
[J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1981, 89 (02) : 269 - 275
[5] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .1. CONTRACTION OF (9S5P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
DUNNING, TH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1970, 53 (07) : 2823 - +
[6] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .3. CONTRACTION OF (10S6P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS
DUNNING, TH
[J]. JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) : 716 - +
[7] MICROWAVE-SPECTRUM OF SULFUR DIFLUORIDE IN THE 1ST EXCITED VIBRATIONAL-STATES VIBRATIONAL POTENTIAL FUNCTION AND EQUILIBRIUM STRUCTURE
ENDO, Y
SAITO, S
HIROTA, E
[J]. JOURNAL OF MOLECULAR SPECTROSCOPY, 1979, 77 (02) : 222 - 234
[8] VIBRATIONAL ANALYSIS OF AN ELECTRONIC EMISSION-SPECTRUM OF (SF2)-S-32 AND (SF2)-S-34
GLINSKI, RJ
TAYLOR, CD
KUTZLER, FW
[J]. JOURNAL OF PHYSICAL CHEMISTRY, 1990, 94 (16) : 6196 - 6201
[9] F-19 NMR CHEMICAL-SHIFT OF SF2 IN THE GAS-PHASE
GOMBLER, W
SCHAEBS, J
WILLNER, H
[J]. INORGANIC CHEMISTRY, 1990, 29 (14) : 2697 - 2698
[10] Hay P.J., 1977, METHODS ELECT STRUCT, P1

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