PROPOSAL AND NUMERICAL TEST OF A SIMPLE DIABATIZATION SCHEME
PROPOSAL AND NUMERICAL TEST OF A SIMPLE DIABATIZATION SCHEME
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简单双碱化方案的提出和数值测试
DOI：
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发表时间：
1999
期刊：
影响因子：
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通讯作者：
H. Köppel
中科院分区：
文献类型：
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作者：
A. Thiel;H. Köppel
简要回顾了强耦合势能面非绝热电子波函数的构造理论。使用一个特别简单的diabatization计划主张只删除非绝热，或衍生物，耦合元件的领先条款。它是一个成熟的E e Jahn-Teller问题的数值测试，并显示导致非常好的（往往是优秀的）协议的确切结果。
The theory of constructing diabatic electronic wave functions for strongly coupled potential energy surfaces is briefly reviewed. The use of a particularly simple diabatization scheme is advocated which removes only the leading terms of the nonadiabatic, or derivative, coupling elements. It is tested numerically for a well-established E⊗e Jahn–Teller problem and shown to lead to very good (often excellent) agreement with the exact results.