ABINITIO STUDY OF THE IN-PLANE HARMONIC FORCE-FIELD AND FREQUENCIES OF CIS-GLYOXAL AND TRANS-GLYOXAL

被引：31

作者：

BOCK, CW ^{[1
]}

GEORGE, P ^{[1
]}

TRACHTMAN, M ^{[1
]}

机构：

[1] UNIV PENN,DEPT BIOL,PHILADELPHIA,PA 19174

来源：

JOURNAL OF MOLECULAR SPECTROSCOPY | 1979年 / 78卷 / 02期

关键词：

D O I：

10.1016/0022-2852(79)90004-3

中图分类号：

O64 [物理化学（理论化学）、化学物理学]; O56 [分子物理学、原子物理学];

学科分类号：

070203 ; 070304 ; 081704 ; 1406 ;

摘要：

The in-plane harmonic force fields of trans- and cis-glyoxal are computed ab initio using a (7,3) basis set contracted to 〈5,3〉. With the trans conformer comparison with experiment is made for both force constants and the derived vibrational frequencies. No such comparison can be made in the case of the cis conformer because only a few assignments of experimental vibrational frequencies have been made, and the calculations thus serve to predict values for the in-plane fundamentals. © 1979.

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页码：248 / 256

页数：9

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