Quasi-classical Trajectory Study of the Ne + H2+ → NeH+ + H Reaction Based on Global Potential Energy Surface

被引：19

作者：

Xiao, Jing ^{[1
]}

Yang, Chuan-Lu ^{[1
]}

Tong, Xiao-Fei ^{[1
]}

Wang, Mei-Shan ^{[1
]}

Ma, Xiao-Guang ^{[1
]}

机构：

[1] Ludong Univ, Sch Phys, Yantai 264025, Peoples R China

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2011年 / 115卷 / 09期

基金：

美国国家科学基金会;

关键词：

POTENTIAL-ENERGY SURFACE; CROSS-SECTIONS; BASIS-SETS; COLLISION; CURVES; FORM;

D O I：

10.1021/jp108922c

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：

Using the multireference configuration interaction method with a Davidson correction and a large orbital basis set (aug-cc-pVQZ), we obtain an energy grid that includes 32 038 points for the construction of a new analytical potential energy surface (APES) for the Ne + H-2(+) -> NeH+ + H reaction. The APES is represented as a many-body expansion containing 142 parameters, which are fitted from 31 000 ab initio energies using an adaptive nonlinear least-squares algorithm. The geometric characteristics of the reported APES and the one presented here are also compared. On the basis of the APES we obtained, reaction cross sections are computed by means of quasi-classical trajectory (QCT) calculations and compared with the experimental and theoretical data in the literature.

引用

页码：1486 / 1492

页数：7

共 36 条

[1] A NEW FUNCTIONAL FORM TO OBTAIN ANALYTICAL POTENTIALS OF TRIATOMIC-MOLECULES [J].