First-principles calculation of electron spin-rotation tensors

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Abstract

Using Curl's Hamiltonian (Curl, R. F. Mol. Phys. 1965, 9, 585) first-principles calculations at the HartreeFock and various coupled-cluster (CC) levels based on a perturbative scheme are reported. The effects of basis-set dependence and electron correlation have been investigated by performing benchmark calculations for a set of radicals comprising 12 species and 14 electronic states. In comparison to experimental results, the electron spin-rotation tensor is obtained with a 1015% accuracy when using the CC singles and doubles approximation and a triple-ζ quality basis set. Some improvements are seen when triple excitations are considered via the CC singles, doubles, and triples model.

Original languageEnglish
Pages (from-to)9246-9252
Number of pages7
JournalJournal of Physical Chemistry A
Volume114
Issue number34
DOIs
Publication statusPublished - Sep 2 2010

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

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