Vibrational Contributions to Indirect Spin−Spin Coupling Constants Calculated via Variational Anharmonic Approaches-Reference-Cited by-同舟云学术

Vibrational Contributions to Indirect Spin−Spin Coupling Constants Calculated via Variational Anharmonic Approaches

Published:2008-08-15 Issue:36 Volume:112 Page:8436-8445
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Hansen Mikkel B.¹,Kongsted Jacob¹,Toffoli Daniele¹,Christiansen Ove¹

Affiliation:

1. The Lundbeck Foundation Center for Theoretical Chemistry and Center for Oxygen Microscopy and Imaging, Department of Chemistry, University of Århus, Langelandsgade 140, DK-8000 Århus C, Denmark, and Department of Theoretical Chemistry, Chemical Center, University of Lund, P.O. Box 124, S-221 00 Lund, Sweden

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry

Link

https://pubs.acs.org/doi/pdf/10.1021/jp804306s

Reference63 articles.

1. Ab Initio Methods for the Calculation of NMR Shielding and Indirect Spin−Spin Coupling Constants

2. Nuclear spin–spin coupling constants from regular approximate relativistic density functional calculations. I. Formalism and scalar relativistic results for heavy metal compounds

3. Calculation of indirect nuclear spin–spin coupling constants within the regular approximation for relativistic effects

4. Double perturbation theory: a powerful tool in computational coordination chemistry

5. Density functional theory applied to calculating optical and spectroscopic properties of metal complexes: NMR and optical activity

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