CALCULATION OF THE VIBRATIONAL FREQUENCY AND LINE STRENGTH VERSUS APPLIED FIELD OF CARBON-MONOXIDE

被引：31

作者：

ANDRES, JL

DURAN, M

LLEDOS, A

BERTRAN, J

机构：

[1] Departament de Química, Universitat Autónoma de Barcelona, 08193 Bellaterra, Catalonia

来源：

CHEMICAL PHYSICS | 1991年 / 151卷 / 01期

关键词：

D O I：

10.1016/0301-0104(91)80004-2

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：

Analytic determination of dipole moment derivatives with respect to nuclear displacements (and hence infrared intensities) are discussed for closed-shell wave functions under the influence of an external uniform electric field. The method is applied to the ground state of the CO molecule. The calculated vibrational Stark tuning rate and the effect of the applied field on the line intensity are compared with experimental data.

引用

页码：37 / 43

页数：7

共 34 条

[1] Amos R. D., 1987, ADV CHEM PHYS, V67, P99
[2] INFRARED SPECTROELECTROCHEMISTRY
ASHLEY, K
PONS, S
[J]. CHEMICAL REVIEWS, 1988, 88 (04) : 673 - 695
[3] THE EFFECT OF AN EXTERNAL ELECTRIC-FIELD ON THE VIBRATIONAL FREQUENCY OF CO
BAUSCHLICHER, CW
[J]. CHEMICAL PHYSICS LETTERS, 1985, 118 (03) : 307 - 310
[4] A STUDY BY ELECTROCHEMICALLY MODULATED INFRARED REFLECTANCE SPECTROSCOPY OF THE ELECTROSORPTION OF FORMIC-ACID AT A PLATINUM-ELECTRODE
BEDEN, B
BEWICK, A
LAMY, C
[J]. JOURNAL OF ELECTROANALYTICAL CHEMISTRY, 1983, 148 (01): : 147 - 160
[5] COVERAGE-DEPENDENT DIPOLE COUPLING FOR CARBON-MONOXIDE ADSORBED AT ORDERED PLATINUM(111)-AQUEOUS INTERFACES - STRUCTURAL AND ELECTROCHEMICAL IMPLICATIONS
CHANG, SC
WEAVER, MJ
[J]. JOURNAL OF CHEMICAL PHYSICS, 1990, 92 (07) : 4582 - 4594
[6] DELARA EC, 1987, J CHEM PHYS, V83, P2646
[7] 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 - +
[8] INFLUENCE OF AN EXTERNAL UNIFORM ELECTRIC-FIELD ON HARMONIC VIBRATIONAL FREQUENCIES - ANALYTIC ENERGY 2ND DERIVATIVES FOR CLOSED-SHELL RESTRICTED HARTREE-FOCK WAVE-FUNCTIONS WITH AN APPLIED UNIFORM ELECTRIC-FIELD
DURAN, M
ANDRES, JL
LLEDOS, A
BERTRAN, J
[J]. JOURNAL OF CHEMICAL PHYSICS, 1989, 90 (01) : 328 - 333
[9] ANALYTIC ENERGY 2ND DERIVATIVES FOR PAIRED-EXCITED MULTI-CONFIGURATION SELF-CONSISTENT-FIELD WAVEFUNCTIONS - APPLICATION OF THE PE MCSCF MODEL TO H2O, CH2, HCN, HCCH, H2CO, NH3, CH4, AND C2H4
DURAN, M
YAMAGUCHI, Y
REMINGTON, RB
SCHAEFER, HF
[J]. CHEMICAL PHYSICS, 1988, 122 (02) : 201 - 231
[10] FRISCH MJ, 1985, J CHEM PHYS, V84, P531

← 1 2 3 4 →