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
[11]   GAUSSIAN BASIS SETS FOR MOLECULAR CALCULATIONS - REPRESENTATION OF 3D ORBITALS IN TRANSITION-METAL ATOMS [J].
HAY, PJ .
JOURNAL OF CHEMICAL PHYSICS, 1977, 66 (10) :4377-4384
[12]   GAUSSIAN-TYPE FUNCTIONS FOR POLYATOMIC SYSTEMS .I. [J].
HUZINAGA, S .
JOURNAL OF CHEMICAL PHYSICS, 1965, 42 (04) :1293-&
[13]  
HUZINAGA S, 1971, APPROXIMATE ATOMIC F, P44106
[14]   RESONANCE RAMAN-SPECTRA OF INTERMEDIATE-SPIN FERROUS PORPHYRIN [J].
KITAGAWA, T ;
TERAOKA, J .
CHEMICAL PHYSICS LETTERS, 1979, 63 (03) :443-446
[15]   ELECTRONIC-SPECTRA AND ELECTRONIC-STRUCTURE OF IRON(II) TETRAPHENYLPORPHINS [J].
KOBAYASHI, H ;
YANAGAWA, Y .
BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN, 1972, 45 (02) :450-+
[16]   MOSSBAUER-EFFECT STUDY OF MAGNETIC-PROPERTIES OF S=1 FERROUS TETRAPHENYLPORPHYRIN [J].
LANG, G ;
SPARTALIAN, K ;
REED, CA ;
COLLMAN, JP .
JOURNAL OF CHEMICAL PHYSICS, 1978, 69 (12) :5424-5427
[17]   PROTON MAGNETIC-RESONANCE CHARACTERIZATION OF THE INTERMEDIATE (S=1) SPIN STATE OF FERROUS PORPHYRINS [J].
MISPELTER, J ;
MOMENTEAU, M ;
LHOSTE, JM .
JOURNAL OF CHEMICAL PHYSICS, 1980, 72 (02) :1003-1012
[18]   ABINITIO MO STUDIES OF ELECTRONIC STATES AND MOSSBAUER-SPECTRA OF HIGH-SPIN, INTERMEDIATE-SPIN, AND LOW-SPIN FE(II)-PORPHYRIN COMPLEXES [J].
OBARA, S ;
KASHIWAGI, H .
JOURNAL OF CHEMICAL PHYSICS, 1982, 77 (06) :3155-3165
[20]  
Paldus J., 1976, THEORETICAL CHEMISTR, V2, P131