Interpolation of diabatic potential-energy surfaces: Quantum dynamics on ab initio surfaces

被引：55

作者：

Evenhuis, CR ^{[1
]}

Lin, X

Zhang, DH

Yarkony, D

Collins, MA

机构：

[1] Australian Natl Univ, Res Sch Chem, Canberra, ACT 0200, Australia

[2] Natl Univ Singapore, Dept Computat Sci, Singapore 119260, Singapore

[3] Johns Hopkins Univ, Dept Chem, Baltimore, MD 21218 USA

来源：

JOURNAL OF CHEMICAL PHYSICS | 2005年 / 123卷 / 13期

关键词：

D O I：

10.1063/1.2047569

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：

A method for constructing diabatic potential-energy matrices from ab initio quantum chemistry data is described and tested for use in exact quantum reactive scattering. The method is a refinement of that presented in a previous paper, in that it accounts for the presence of the nonremovable derivative coupling. The accuracy of quantum dynamics on this type of diabatic potential is tested by comparison with an analytic model and for an ab initio description of the two lowest-energy states of H-3. (c) 2005 American Institute of Physics.

引用

页数：12

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