CASSCF AND CCI CALCULATIONS OF THE VIBRATIONAL BAND STRENGTHS OF HCN

被引：72

作者：

JORGENSEN, UG

ALMLOF, J

GUSTAFSSON, B

LARSSON, M

SIEGBAHN, P

机构：

[1] NORDITA,DK-2100 COPENHAGEN O,DENMARK

[2] UNIV OSLO,DEPT CHEM,OSLO,NORWAY

[3] STOCKHOLM OBSERV,S-13300 SALTSJOBADEN,SWEDEN

[4] RES INST PHYS,S-10405 STOCKHOLM,SWEDEN

[5] UNIV STOCKHOLM,INST THEORET PHYS,S-11346 STOCKHOLM,SWEDEN

来源：

JOURNAL OF CHEMICAL PHYSICS | 1985年 / 83卷 / 06期

关键词：

D O I：

10.1063/1.449206

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：

引用

页码：3034 / 3042

页数：9

共 50 条

[1]

Bendtsen J., 1974, Journal of Raman Spectroscopy, V2, P407, DOI 10.1002/jrs.1250020412

[2] VIBRATIONAL FREQUENCIES FROM ANHARMONIC ABINITIO EMPIRICAL POTENTIAL-ENERGY FUNCTIONS - .3. STRETCHING VIBRATIONS OF HYDROGEN-CYANIDE AND ACETYLENES [J].

BOTSCHWINA, P .

CHEMICAL PHYSICS, 1982, 68 (1-2) :41-63

[3] INFRARED INTENSITIES OF POLYATOMIC-MOLECULES CALCULATED FROM SCEP DIPOLE-MOMENT FUNCTIONS AND ANHARMONIC VIBRATIONAL WAVEFUNCTIONS .1. STRETCHING VIBRATIONS OF THE LINEAR-MOLECULES HCN, HCP AND C2N2 [J].

BOTSCHWINA, P .

CHEMICAL PHYSICS, 1983, 81 (1-2) :73-85

[4]

CROSS SC, 1983, J MOL SPECTROSC, V101, P199

[5]

Davies, 1963, INFRARED SPECTROSCOP

[6] THE VIBRATIONAL DIPOLE-MOMENT FUNCTION OF HCN [J].

DELEON, RL ;

MUENTER, JS .

JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (09) :3992-3999

[7] GAUSSIAN BASIS FUNCTIONS FOR USE IN MOLECULAR CALCULATIONS .3. CONTRACTION OF (10S6P) ATOMIC BASIS SETS FOR FIRST-ROW ATOMS [J].

DUNNING, TH .

JOURNAL OF CHEMICAL PHYSICS, 1971, 55 (02) :716-+

[8] HIGHER-ORDER ELECTRON CORRELATION-EFFECTS IN TRIATOMIC POTENTIAL-ENERGY SURFACES - STRETCHING VIBRATIONS OF HCN AND HNC [J].

DYKSTRA, CE ;

SECREST, D .

JOURNAL OF CHEMICAL PHYSICS, 1981, 75 (08) :3967-3972

[9] DIPOLE-MOMENT AND HYPERFINE PROPERTIES OF THE GROUND-STATE AND THE C-H EXCITED VIBRATIONAL-STATE OF HCN [J].

EBENSTEIN, WL ;

MUENTER, JS .

JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (09) :3989-3991

[10]

EKBERG U, UNPUB

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