Split diabatic representation
Split diabatic representation
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分裂非绝热表示
DOI：
10.1103/physreva.68.042706
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发表时间：
2003
影响因子：
2.9
通讯作者：
H. Sadeghpour
中科院分区：
文献类型：
--
作者：
B. Esry;H. Sadeghpour
提出了一种分裂非绝热表示法，它可以用来生成具有最大物理量和良好计算特性的非绝热势曲线。这种方法是一种混合绝热-绝热表示，其中平滑变化的耦合出现在动能和势能矩阵。它需要的标准严格非绝热表示的转换矩阵的一阶微分方程的解决方案，一个有效的数值方案也被提出。一个变换传播，类似于凯莱-哈密顿时间演化算子，得到的非绝热态，同时保持么正性。几个例子说明了建议的分裂非绝热表示的优点。
A split diabatic representation is proposed as a technique for generating diabatic potential curves with the maximal physical content and favorable computational characteristics. This method is a mixed adiabatic-diabatic representation, in which smoothly varying couplings appear in both the kinetic- and potential-energy matrices. It requires the solution of the first-order differential equation for the transformation matrix of the standard strict diabatic representation for which an efficient numerical scheme is also presented. A transformation propagator, akin to the Cayley-Hamiltonian time evolution operator, is employed to obtain the diabatic states while preserving unitarity. Several examples illustrate the advantages of the proposed split diabatic representation.