CALCULATION OF HYPERFINE FIELD AND QUADRUPOLE SPLITTING IN FERRIPROTOPORPHYRIN 9 CHLORIDE (HEMIN)

被引：23

作者：

RETTIG, MF

HAN, PS

DAS, TP

机构：

[1] Department of Chemistry, University of California, Riverside, 92502, California

[2] Department of Physics, University of California, Riverside, 92502, California

来源：

THEORETICA CHIMICA ACTA | 1968年 / 12卷 / 02期

关键词：

D O I：

10.1007/BF00539390

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：

Extended Hückel wavefunctions for iron (III) porphyrin chloride have been used in the calculation of the hyperfine field and quadrupole splitting at iron in hemin. The approximate treatment makes use in part of unrestricted Hartee-Fock results for atomic iron, and leads to good agreement with experiment. © 1968 Springer-Verlag.

引用

页码：178 / &

共 19 条

[1] ELECTRIC FIELD GRADIENT CALCULATIONS IN TRANSITION-METAL SESQUIOXIDES [J].