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The nuclear spin—spin coupling in N2 and CO

✍ Scribed by O. Vahtras; H. Ågren; P. Jørgensen; T. Helgaker; H.J.Aa. Jensen

Publisher
Elsevier Science
Year
1993
Tongue
English
Weight
545 KB
Volume
209
Category
Article
ISSN
0009-2614

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✦ Synopsis

Molecules with multiple bonds are challenging for computations of nuclear spin-spin coupling constants. Tbis can be referred to the asserted importance of non-contact mechanisms, to sharp geometry variations as well as to the handling of the electronic structure problem. We employ a recently developed multi-configuration linear response theory for calculations of nuclear spinspin coupling constants in molecular nitrogen and carbon monoxide and explore systematically the role of correlation for the Fermi contact as well as the other main nowcontact mechanisms.

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