Approximate density-functional calculations of spin densities in large molecular systems and complex solids

被引：80

作者：

Köhler, C

Seifert, G

Gerstmann, U

Elstner, M

Overhof, H

Frauenheim, T

机构：

[1] Deutsch Krebsforschungszentrum, Abt Mol Biophys, D-69120 Heidelberg, Germany

[2] Univ Paderborn, Fachbereich Phys, D-33095 Paderborn, Germany

来源：

PHYSICAL CHEMISTRY CHEMICAL PHYSICS | 2001年 / 3卷 / 23期

关键词：

D O I：

10.1039/b105782k

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：

We have extended an approximate density-functional based method to the calculation of spin densities and subsequently to electron paramagnetic hyperfine interactions. The isotropic hyperfine coupling constants of protons in molecules are calculated in quantitative agreement with experimental results and ab initio data. Qualitative agreement compared to ab initio data has also been found for other atoms in molecules and solid state systems.

引用

页码：5109 / 5114

页数：6

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