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Nuclear spin-spin coupling constants in a coupled-cluster polarization propagator approach

✍ Scribed by Jan Geertsen

Publisher: Elsevier Science
Year: 1987
Tongue: English
Weight: 216 KB
Volume: 134
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(87)87161-0

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✦ Synopsis

A recently derived coupled-cluster doubles polarization propagator approximation (CCDPPA) for excitation energies and transition moments is extended to the calculation of nuclear spin-spin coupling constants. As expected, in cases where the perturbation is small (e.g. C2H2) the difference between results obtained using the present scheme and results obtained using the perturbative second-order polarization propagator approach (SOPPA) is small (l-5%). However, for CH+ the difference is found to be more than 40%.

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