CASSCF CALCULATION ON DIOXYGEN HEME COMPLEX WITH EXTENDED BASIS SET

被引：47

作者：

YAMAMOTO, S

KASHIWAGI, H

机构：

[1] KYUSHU INST TECHNOL,FAC COMP SCI & SYST ENGN,IIZUKA,FUKUOKA 820,JAPAN

[2] CHUKYO UNIV,FAC LIBERAL ARTS,KAIZU CHO,TOYOTA 47003,JAPAN

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 205卷 / 2-3期

关键词：

D O I：

10.1016/0009-2614(93)89247-F

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：

Ab initio CASSCF calculations on a model oxyhemoglobin complex are reported. An extended basis set is employed in order to obtain a reliable result. Electronic properties, including the charge distribution and the effects of electronic configuration mixing, are investigated for a realistic model compound. The oxygen moiety in the Fe-O2 bond is found to be electrically almost neutral.

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页码：306 / 312

页数：7

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