VIBRATIONAL PROPERTIES OF (R)-METHYLTHIIRANE FROM MOLLER-PLESSET PERTURBATION-THEORY

被引：16

作者：

AMOS, RD ^{[1
]}

HANDY, NC ^{[1
]}

PALMIERI, P ^{[1
]}

机构：

[1] DIPARTIMENTO CHIM FIS & INORGAN,I-40136 BOLOGNA,ITALY

来源：

JOURNAL OF CHEMICAL PHYSICS | 1990年 / 93卷 / 08期

关键词：

D O I：

10.1063/1.459575

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 infrared, Raman frequencies and intensities and the vibrational dichroism of the molecule have been computed using Hartree-Fock and Møller-Plesset perturbation theories. In general, the frequencies and intensities computed by perturbation theory improve the Hartree-Fock description of the spectra. For one of the spectral regions, only the values corrected by perturbation theory are entirely compatible with the measured intensities and signs. © 1990 American Institute of Physics.

引用

页码：5796 / 5804

页数：9