Interpretation of electronically excited states by means of configuration analysis

被引：0

作者：

Hosokawa, Kiyotada ^{[1
]}

Sato, Shin-ichiro ^{[1
]}

机构：

[1] Hokkaido Univ, Grad Sch Engn, Div Biotechnol & Macromol Chem, Sapporo, Hokkaido 0608628, Japan

来源：

COMPUTATION IN MODERN SCIENCE AND ENGINEERING VOL 2, PTS A AND B | 2007年 / 2卷

关键词：

configuration analysis; porphyrin oligomer;

D O I：

暂无

中图分类号：

TP3 [计算技术、计算机技术];

学科分类号：

0812 ;

摘要：

The configuration analysis (CA), that is a procedure to analyze and interpret the excited electronic configuration obtained by the self-consistent field molecular orbital (SCF MO) calculations including configuration interactions (CI) in terms of fragment reference molecular orbitals, was extended to non-planar molecular system. The method was applied to a meso-meso linked orthogonal porphyrin dimer and trimer as well as a planar fused dimer and trimer.

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页码：1224 / 1227

页数：4

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