ABINITIO MOLECULAR-ORBITAL CALCULATIONS OF COBALT-PORPHINE COMPLEX .1. LCAO SCF-MO CALCULATION OF LOW-SPIN, HIGH-SPIN, AND PI-IONIZED STATES OF CO-PORPHINE

被引：47

作者：

KASHIWAGI, H ^{[1
]}

TAKADA, T ^{[1
]}

OBARA, S ^{[1
]}

MIYOSHI, E ^{[1
]}

OHNO, K ^{[1
]}

机构：

[1] HOKKAIDO UNIV, FAC SCI, DEPT CHEM, SAPPORO, HOKKAIDO 060, JAPAN

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1978年 / 14卷 / 01期

关键词：

D O I：

10.1002/qua.560140103

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：

引用

页码：13 / 27

页数：15

共 41 条

[1] AB-INITIO CALCULATIONS ON PORPHIN [J].

ALMLOF, J .

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1974, 8 (06) :915-924

[2] ABINITIO SCF AND LIMITED CI CALCULATIONS ON D-D TRANSITIONS IN NIO [J].

BAGUS, PS ;

WAHLGREN, U .

MOLECULAR PHYSICS, 1977, 33 (03) :641-650

[3]

CLEMENTI E, 1974, ATOMIC DATA NUCLEAR, V14, P422

[4] ELECTRONIC ASPECTS OF DIOXYGEN BINDING TO COBALT-SCHIFF-BASE-COMPLEXES - AB-INITIO CALCULATION [J].

DEDIEU, A ;

VEILLARD, A .

THEORETICA CHIMICA ACTA, 1975, 36 (03) :231-235

[5] BINDING OF DIOXYGEN TO METAL-COMPLEXES - OXYGEN ADDUCT OF CO(ACACEN) [J].

DEDIEU, A ;

ROHMER, MM ;

VEILLARD, A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (19) :5789-5800

[6] OXYGEN BINDING TO IRON PORPHYRINS - AB-INITIO CALCULATION [J].

DEDIEU, A ;

ROHMER, MM ;

BENARD, M ;

VEILLARD, A .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1976, 98 (12) :3717-3818

[7]

DEDIEU A, 1976, JERUSALEM S QUANTUM, V9

[8] THE ELECTRONIC STRUCTURES OF SOME 1ST TRANSITION SERIES METAL PORPHYRINS AND PHTHALOCYANINES [J].

GRIFFITH, JS .

DISCUSSIONS OF THE FARADAY SOCIETY, 1958, (26) :81-86

[9] COBOGLOBINS - OXYGEN-CARRYING COBALT-RECONSTITUTED HEMOGLOBIN AND MYOGLOBIN [J].

HOFFMAN, BM ;

PETERING, DH .

PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 1970, 67 (02) :637-&

[10] GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I. [J].

HUZINAGA, S .

JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) :1293-&

← 1 2 3 4 5 →