ENGINEERING CALCULATIONS OF IR-SPECTRA OF COMPLEX-MOLECULES

被引：12

作者：

GRIBOV, LA

ZINOVYEV, KA

机构：

[1] V.I. Vernadsky Institute of Geochemistry and Analytical Chemistry, USSR Academy of Sciences, Moscow, 117334

来源：

JOURNAL OF MOLECULAR STRUCTURE | 1992年 / 268卷 / 1-3期

关键词：

D O I：

10.1016/0022-2860(92)85072-O

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：

General principles for accumulating molecular parameters with a view to performing bulk (engineering) calculations of IR spectra of complex organic and hetero-organic compounds are presented and the search for the parameters, by carrying out consistent quantum-chemical calculations and by solving inverse spectral problems, is described. The potentials of the calculations of IR spectra using the available data banks are demonstrated.

引用

页码：191 / 221

页数：31

共 31 条

[1]

BARANOV VI, 1986, J APPL SPECTROSC, V51, P981

[2]

ELYASHBERG ME, 1988, INTERPRETED VIBRATIO

[3]

ELYASHEVICH MA, 1940, ZH FIZ KHIM, V14, P1381

[4]

ELYASHEVICH MA, 1940, DOKL AKAD NAUK SSSR, V28, P605