A new analytical potential energy surface for the singlet state of He2H+

被引：23

作者：

Liang, Jing-Juan ^{[2
]}

Yang, Chuan-Lu ^{[1
]}

Wang, Li-Zhi ^{[1
,2
]}

Zhang, Qing-Gang ^{[2
]}

机构：

[1] Ludong Univ, Sch Phys, Yantai 264011, Peoples R China

[2] Shandong Normal Univ, Coll Phys & Elect, Jinan 250014, Peoples R China

来源：

JOURNAL OF CHEMICAL PHYSICS | 2012年 / 136卷 / 09期

基金：

高等学校博士学科点专项科研基金; 美国国家科学基金会;

关键词：

CONFIGURATION-INTERACTION CALCULATIONS; CORRELATED MOLECULAR CALCULATIONS; GAUSSIAN-BASIS SETS; AB-INITIO; SIMULATION; CLUSTERS; HYDROGEN;

D O I：

10.1063/1.3691259

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：

The analytic potential energy surface (APES) for the exchange reaction of HeH+ (X-1 Sigma(+)) + He at the lowest singlet state 1(1)A(/) has been built. The APES is expressed as Aguado-Paniagua function based on the many-body expansion. Using the adaptive non-linear least-squares algorithm, the APES is fitted from 15 682 ab initio energy points calculated with the multireference configuration interaction calculation with a large d-aug-cc-pV5Z basis set. To testify the new APES, we calculate the integral cross sections for He + H+He (nu = 0, 1, 2, j = 0) -> HeH+ + He by means of quasi-classical trajectory and compare them with the previous result in literature. (C) 2012 American Institute of Physics. [http://dx.doi.org/10.1063/1.3691259]

引用

页数：5

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