| Calculation of indirect nuclear spin-spin coupling constants within the regular approximation for relativistic effects. | |
MedLine Citation:
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PMID: 15268175 Owner: NLM Status: PubMed-not-MEDLINE |
Abstract/OtherAbstract:
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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:
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Michael Filatov; Dieter Cremer |
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Publication Detail:
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Type: Journal Article |
Journal Detail:
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Title: The Journal of chemical physics Volume: 120 ISSN: 0021-9606 ISO Abbreviation: J Chem Phys Publication Date: 2004 Jun |
Date Detail:
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Created Date: 2004-07-22 Completed Date: 2006-09-05 Revised Date: - |
Medline Journal Info:
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Nlm Unique ID: 0375360 Medline TA: J Chem Phys Country: United States |
Other Details:
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Languages: eng Pagination: 11407-22 Citation Subset: - |
Copyright Information:
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(c) 2004 American Institute of Physics. |
Affiliation:
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Department of Theoretical Chemistry, Göteborg University, Reutersgatan 2, S-41320 Göteborg, Sweden. filatov@theoe.gu.se |
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From MEDLINE®/PubMed®, a database of the U.S. National Library of Medicine
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