An ab initio study of excited states of the phthalocyanine magnesium complex and its cation radical

被引：18

作者：

Ishikawa, N

Maurice, D

HeadGordon, M

机构：

[1] UNIV CALIF BERKELEY,DEPT CHEM,BERKELEY,CA 94720

[2] LAWRENCE BERKELEY LAB,DIV CHEM SCI,BERKELEY,CA 94720

来源：

CHEMICAL PHYSICS LETTERS | 1996年 / 260卷 / 1-2期

基金：

日本学术振兴会;

关键词：

D O I：

10.1016/0009-2614(96)00828-7

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：

Excited states of the magnesium phthalocyanine complex [Mg(Pc)] and its cation radical are studied by ab initio configuration interaction with single substitutions (CIS), restricted open-shell CIS (ROCIS) and the extended CIS (XCIS) method. Moderately satisfactory agreement between calculated and observed transitions is obtained, and an assignment of the absorption bands of the radical species is proposed.

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收藏

页码：178 / 185

页数：8

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