Journal
CHEMPHYSCHEM
Volume 7, Issue 7, Pages 1575-1589Publisher
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.200600051
Keywords
ab initio calculations; computer chemistry; EPR spectroscopy; radicals; spin orbit coupling
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Starting from the formula proposed by Gerloch and McMeeking in 1975, the electronic g-matrix is expressed as a sum of two matrices called Lambda and Sigma describing the orbital and spin contributions respectively. This approach is applied on benchmark diatomic and triatomic molecules, and on TiF3 and Cu(NH3)(4)(2+) using either CASPT2 or CCSD(T) methods to calculate the spin-free states and SO-RASSI to calculate spin-orbit coupling. Results compare very well to experimental data and to previous theoretical cal work; and, for each molecule, the anisotropy of the g-matrix is modeled by the mean of a few parameters.
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