ELECTRONIC GROUND-STATE OF IRON(II)PORPHYRIN - ABINITIO SCF AND CI CALCULATIONS AND COMPUTED ELECTRON DEFORMATION DENSITIES

被引:33
作者
ROHMER, MM
机构
关键词
D O I
10.1016/0009-2614(85)80122-6
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
收藏
页码:44 / 49
页数:6
相关论文
共 24 条
[1]   EFFICIENT EVALUATION OF MOLECULAR INTEGRALS OVER S,P,D,F GAUSSIAN-BASIS SETS [J].
BENARD, M ;
BARRY, M .
COMPUTERS & CHEMISTRY, 1979, 3 (2-4) :121-124
[2]  
BENARD M, UNPUB ASTERIX SYSTEM
[3]  
BENARD M, 1982, ANGEW CHEM S, P1845
[4]   PARAMAGNETIC ANISOTROPY, AVERAGE MAGNETIC-SUSCEPTIBILITY, AND ELECTRONIC-STRUCTURE OF INTERMEDIATE-SPIN S = 1 (5,10,15,20-TETRAPHENYLPORPHYRIN)IRON(II) [J].
BOYD, PDW ;
BUCKINGHAM, DA ;
MCMEEKING, RF ;
MITRA, S .
INORGANIC CHEMISTRY, 1979, 18 (12) :3585-3591
[5]   GRAPHICAL UNITARY GROUP-APPROACH TO THE ELECTRON CORRELATION PROBLEM - METHODS AND PRELIMINARY APPLICATIONS [J].
BROOKS, BR ;
SCHAEFER, HF .
JOURNAL OF CHEMICAL PHYSICS, 1979, 70 (11) :5092-5106
[6]   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
[7]   ELECTRON-DENSITY STUDIES OF PORPHYRINS AND PHTHALOCYANINES .3. THE ELECTRONIC GROUND-STATE OF IRON(II) PHTHALOCYANINE [J].
COPPENS, P ;
LI, L .
JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (04) :1983-1993
[8]  
COPPENS P, 1982, 1981 P ACS S EL DIST
[9]   ABINITIO CALCULATIONS OF METALLOPORPHYRINS [J].
DEDIEU, A ;
ROHMER, MM ;
VEILLARD, A .
ADVANCES IN QUANTUM CHEMISTRY, 1982, 16 :43-95
[10]   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