A CASSCF DESCRIPTION OF THE N-PI-STAR SINGLET AND TRIPLET ELECTRONIC EXCITED-STATES OF THE TRANS-GLYOXAL MOLECULE

被引：9

作者：

HOLLAUER, E

NASCIMENTO, MAC

机构：

[1] UNIV FED RIO DE JANEIRO,INST QUIM,DEPT FIS QUIM,BLOCO A,BR-21910 RIO DE JANEIRO,BRAZIL

[2] UNIV FED FLUMINENSE,INST QUIM,DEPT FIS QUIM,BR-24000 NITEROI,RJ,BRAZIL

来源：

CHEMICAL PHYSICS LETTERS | 1991年 / 181卷 / 05期

关键词：

D O I：

10.1016/0009-2614(91)90381-I

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：

A CASSCF study is presented for the 1,3(n --> pi-*) transitions of the trans-glyoxal molecule, based on a localized excitation model suggested by Iwata. It is shown that with a proper choice of the active space and the correct balance between intra- and intermoiety excitations, simple wave functions can produce results comparable to the ones obtained by large CI calculations, and in good agreement with experiment.

引用

页码：463 / 466

页数：4

共 14 条

[1] 4550 A BAND SYSTEM OF GLYOXAL .4. VIBRATION-ROTATIONAL ANALYSES FOR 11 BANDS OF (C2H2O2)-C-13 AND DETERMINATION OF MOLECULAR GEOMETRIES [J].