AN ABINITIO STUDY OF THE CO2 ... C2H2 BINARY COMPLEX

被引：25

作者：

DEALMEIDA, WB

机构：

[1] Department of Chemistry, UMIST, Manchester, M60 1QD

来源：

CHEMICAL PHYSICS | 1990年 / 141卷 / 2-3期

关键词：

D O I：

10.1016/0301-0104(90)87065-J

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：

The carbon dioxide-acetylene binary complex has been investigated at the ab initio SCF/4-31 G, SCF/D95 and SCF/6-31G** level of theory. Two stationary points have been located on the potential energy surface (PES): the "parallel" and "linear" structures. Harmonic vibrational frequencies, IR and Raman intensities have been calculated analytically. Rotational constants and the intermolecular harmonic force field are also given. The SCF/4-31G results are shown to be in very good agreement with recent experimental gas-phase near-infrared spectroscopic studies. © 1990.

引用

页码：297 / 309

页数：13

共 29 条

[1]

Craw J. S., 1989, J MOL STRUC-THEOCHEM, V201, P69

[2]

DEALMEIDA WB, IN PRESS J MOL STRUC

[3]

DEALMEIDA WB, UNPUB

[4]

DEALMEIDA WB, 1990, IN PRESS

[5]

DEALMEIDA WB, 1989, J MOL STRUC-THEOCHEM, V184, P381

[6]

Dunning Jr T. H., 1976, MODERN THEORETICAL C

[7]

DYKE TR, 1984, TOP CURR CHEM, V120, P86

[8] VIBRATIONAL INTENSITIES .3. CARBON DIOXIDE AND NITROUS OXIDE [J].

EGGERS, DF ;

CRAWFORD, BL .

JOURNAL OF CHEMICAL PHYSICS, 1951, 19 (12) :1554-1561

[9] SELF-CONSISTENT MOLECULAR-ORBITAL METHODS .25. SUPPLEMENTARY FUNCTIONS FOR GAUSSIAN-BASIS SETS [J].

FRISCH, MJ ;

POPLE, JA ;

BINKLEY, JS .

JOURNAL OF CHEMICAL PHYSICS, 1984, 80 (07) :3265-3269

[10]

FRISCH MJ, 1984, GAUSSIAN 86

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