Issue 23, 2001
From the journal:

Physical Chemistry Chemical Physics

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

C. Köhler,*ab   G. Seifert,b   U. Gerstmann,b   M. Elstner,ab   H. Overhofb  and  Th. Frauenheimb  

* Corresponding authors

a Deutsches Krebsforschungszentrum, Abteilung Molekulare Biophysik, Im Neuenheimer Feld 280, Heidelberg, Germany

b Uniersität Paderborn, Fachbereich Physik, Paderborn, Germany

Abstract

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.

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Article information

DOI
https://doi.org/10.1039/B105782K
Article type
Paper
Submitted
02 Jul 2001
Accepted
07 Aug 2001
First published
21 Sep 2001

Phys. Chem. Chem. Phys., 2001,3, 5109-5114

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

C. Köhler, G. Seifert, U. Gerstmann, M. Elstner, H. Overhof and Th. Frauenheim, Phys. Chem. Chem. Phys., 2001, 3, 5109 DOI: 10.1039/B105782K

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