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Nuclear coupling constants obtained by the equation-of-motion coupled cluster theory

✍ Scribed by Hideo Sekino; Rodney J. Bartlett

Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
676 KB
Volume
225
Category
Article
ISSN
0009-2614

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✦ Synopsis

The coupled cluster (CC) treatment of a second-order property is expressed, analytically, by a generalized sum over state formulation based upon the equation of motion CC intermediate state wavefunctions. The method is applied to calculate the Fermi contact contribution to the indirect spin-spin coupling constants (J) of several molecules; ethane, cyclopropane, cyclobutane, bicyclobutane, ethylene and hydrogen fluoride. The excellent results obtained are very close to experiment and that obtained by the full-CC response theory, but in a computationally more convenient format. We also consider, numerically, the Karplus relation for 'J( H-H).

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