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Calculation of indirect nuclear spin-spin coupling constants within the regular approximation for relativistic effects.
MedLine Citation:
PMID:  15268175     Owner:  NLM     Status:  PubMed-not-MEDLINE    
Abstract/OtherAbstract:
A new method for calculating the indirect nuclear spin-spin coupling constant within the regular approximation to the exact relativistic Hamiltonian is presented. The method is completely analytic in the sense that it does not employ numeric integration for the evaluation of relativistic corrections to the molecular Hamiltonian. It can be applied at the level of conventional wave function theory or density functional theory. In the latter case, both pure and hybrid density functionals can be used for the calculation of the quasirelativistic spin-spin coupling constants. The new method is used in connection with the infinite-order regular approximation with modified metric (IORAmm) to calculate the spin-spin coupling constants for molecules containing heavy elements. The importance of including exact exchange into the density functional calculations is demonstrated.
Authors:
Michael Filatov; Dieter Cremer
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Publication Detail:
Type:  Journal Article    
Journal Detail:
Title:  The Journal of chemical physics     Volume:  120     ISSN:  0021-9606     ISO Abbreviation:  J Chem Phys     Publication Date:  2004 Jun 
Date Detail:
Created Date:  2004-07-22     Completed Date:  2006-09-05     Revised Date:  -    
Medline Journal Info:
Nlm Unique ID:  0375360     Medline TA:  J Chem Phys     Country:  United States    
Other Details:
Languages:  eng     Pagination:  11407-22     Citation Subset:  -    
Copyright Information:
(c) 2004 American Institute of Physics.
Affiliation:
Department of Theoretical Chemistry, Göteborg University, Reutersgatan 2, S-41320 Göteborg, Sweden. filatov@theoe.gu.se
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