Excited and ionized states of free base porphin studied by the symmetry adapted cluster-configuration interaction (SAC-CI) method

被引：167

作者：

Nakatsuji, H ^{[1
]}

Hasegawa, JY ^{[1
]}

Hada, M ^{[1
]}

机构：

[1] INST FUNDAMENTAL CHEM,SAKYO KU,KYOTO 606,JAPAN

来源：

JOURNAL OF CHEMICAL PHYSICS | 1996年 / 104卷 / 06期

关键词：

D O I：

10.1063/1.470927

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：

The SAC(symmetry adapted cluster)/SAC-CI method is applied to the calculations of the ground, excited, and ionized states of the free base porphin. The electronic spectrum of porphin is well reproduced and new assignments for the B (Soret), N, L, and M bands are proposed. The present result shows that the four-orbital model is strongly perturbed for the B and N bands by the excitations from the lower 4b(1u) MO and that the cr electron correlations are important for the description of the excited states. The absorption peaks in the ionization spectrum are assigned and the reorganization effect is found to be large especially for the n and sigma electron ionizations. (C) 1996 American Institute of Physics.

引用

页码：2321 / 2329

页数：9

共 60 条

[41]

NAKATSUJI H, UNPUB

[42]

NAKATSUJI H, 1985, 146 KYOT U PROGR LIB

[43]

NAKATSUJI H, 1978, J CHEM PHYS, V68, P2035

[44] THE ELECTRONIC STATES OF BENZENE AND THE AZINES .1. THE PARENT COMPOUND BENZENE - CORRELATION OF VACUUM UV AND ELECTRON-SCATTERING DATA WITH ABINITIO CI STUDIES [J].