EFFECT OF BASIC SET QUALITY AND ELECTRON CORRELATION ON THE SCALE FACTORS OF A HARMONIC FORCE-FIELD

被引：42

作者：

BOCK, CW

PANCHENKO, YN

PUPYSHEV, VI

机构：

[1] PHILADELPHIA COLL TEXTILE & SCI,DEPT CHEM,PHILADELPHIA,PA 19114

[2] MV LOMONOSOV MOSCOW STATE UNIV,DEPT CHEM,MOLEC SPECT LAB,MOSCOW 119899,USSR

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 1990年 / 11卷 / 05期

关键词：

D O I：

10.1002/jcc.540110510

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

The completely optimized structure and harmonic force field of s‐trans‐buta‐1,3‐diene are reported at the MP2/6‐31G and MP2/6‐31G* levels of computation. Sets of empirical scale factors for the calculated force fields are derived and compared with the corresponding values computed at the RHF/4‐31G and RHF/6‐31G levels. Changes in the scale factors for this series of force fields are discussed. The vibrational frequencies are also reported for thirteen isotopomers of s‐trans‐buta‐1,3‐diene using the MP2/6‐31G* force field. Some characteristics of the gauche and cis forms of buta‐1,3‐diene are also given. Copyright © 1990 John Wiley & Sons, Inc.

引用

页码：623 / 628

页数：6

共 19 条

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