Krylov Anna I
Department of Chemistry, University of Southern California, Los Angeles, California 90089, USA.
Acc Chem Res. 2006 Feb;39(2):83-91. doi: 10.1021/ar0402006.
The spin-flip (SF) approach to multireference situations (e.g., bond breaking, diradicals, and triradicals) is described. Both closed- and open-shell low-spin states are described within a single reference formalism as spin-flipping, e.g., alpha --> beta, excitations from a high-spin reference state for which both dynamical and nondynamical correlation effects are much smaller than for the corresponding low-spin state. Formally, the SF approach can be viewed as an equation-of-motion model, where target states are sought on the basis of determinants conserving the total number of electrons but changing the number of alpha and beta electrons.
描述了用于多参考态情况（例如，键断裂、双自由基和三自由基）的自旋翻转（SF）方法。闭壳层和开壳层低自旋态都在单一参考形式体系中描述为自旋翻转，例如α→β，即从高自旋参考态的激发，对于该高自旋参考态，动力学和非动力学相关效应都比相应的低自旋态小得多。形式上，SF方法可被视为一种运动方程模型，其中基于保持电子总数但改变α和β电子数的行列式来寻找目标态。
