期刊
CHEMPHYSCHEM
卷 7, 期 7, 页码 1575-1589出版社
WILEY-V C H VERLAG GMBH
DOI: 10.1002/cphc.200600051
关键词
ab initio calculations; computer chemistry; EPR spectroscopy; radicals; spin orbit coupling
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.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据