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ABINITIO MOLECULAR-ORBITAL CALCULATION OF FE-PORPHINE WITH A DOUBLE ZETA-BASIS SET

被引：75
作者：
KASHIWAGI, H
OBARA, S
机构：
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 1981年 / 20卷 / 04期
关键词：
D O I：
10.1002/qua.560200408
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
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页码：843 / 859
页数：17
相关论文
共 32 条
[1]   AB-INITIO CALCULATIONS ON PORPHIN [J].
ALMLOF, J .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1974, 8 (06) :915-924
[2]   SYNTHESIS, STEREOCHEMISTRY, AND STRUCTURE-RELATED PROPERTIES OF ALPHA, BETA, GAMMA, "DELTA-TETRAPHENYLPORPHINATOIRON(II) [J].
COLLMAN, JP ;
HOARD, JL ;
KIM, N ;
LANG, G ;
REED, CA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1975, 97 (10) :2676-2681
[3]  
DEDIEU A, 1979, NOUV J CHIM, V3, P653
[4]   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
[5]  
DEDIEU A, 1977, METAL LIGAND INTER 2, P101
[6]   NUCLEAR MAGNETIC-RESONANCE INVESTIGATION OF MAGNETIC AND ELECTRONIC PROPERTIES OF INTERMEDIATE SPIN FERROUS PORPHYRIN COMPLEXES [J].
GOFF, H ;
LAMAR, GN ;
REED, CA .
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1977, 99 (11) :3641-3646
[7]   GTO BASIS SETS FOR HEAVIER ELEMENTS [J].
HUZINAGA, S .
JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (09) :4245-4245
[8]   INTEGRAL APPROXIMATIONS ON BASIS OF SEMIORTHOGONALIZED ORBITALS [J].
KASHIWAGI, H .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1976, 10 (01) :135-141
[9]   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 [J].
KASHIWAGI, H ;
TAKADA, T ;
OBARA, S ;
MIYOSHI, E ;
OHNO, K .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1978, 14 (01) :13-27
[10]   TEST OF AN INTEGRAL APPROXIMATION SCHEME BASED ON SEMI-ORTHOGONALIZED ORBITALS IN LCAO SCF-MO CI CALCULATIONS OF NAPHTHALENE [J].
KASHIWAGI, H ;
TAKADA, T .
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, 1977, 12 (03) :449-456
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