Sign-consistent dynamical couplings between ab initio three-center wave functions

被引：20

作者：

Errea, LF ^{[1
]}

Fernández, L

Macías, A

Méndez, L

Rabadán, I

Riera, A

机构：

[1] Univ Autonoma Madrid, Dept Quim, Lab Asociado CIEMAT Fis Atom & Mol Plasmas Fus, E-28049 Madrid, Spain

[2] CSIC, Inst Estructura Mat, E-28006 Madrid, Spain

来源：

JOURNAL OF CHEMICAL PHYSICS | 2004年 / 121卷 / 04期

关键词：

D O I：

10.1063/1.1766010

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

We present a method to ensure the sign consistency of dynamical couplings between ab initio three-center wave functions. The method also allows to systematically "diabatize" avoided crossings between two potential energy surfaces, including conical intersections. Illustrations are presented for H-3(+), LiH2+, and NH25+ quasimolecules. (C) 2004 American Institute of Physics.

引用

页码：1663 / 1669

页数：7

共 26 条

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