H(D)+LiH+→H2(HD)+Li+ reaction dynamics on its ground electronic state X1A1 and vector correlations

IF 2.4 Q3 Computer Science

Journal of Theoretical & Computational Chemistry Pub Date : 2020-02-20 DOI:10.1142/s0219633620500029

Ya-min Li, Y. Lei

引用次数: 1

Abstract

Dynamics of the H(D)+LiH+→H2(HD)+Li+ reaction has been investigated by means of quasi-classical trajectory (QCT) calculations on the ground state X1A1 potential energy surface. The H2 (HD) product ...

查看原文本刊更多论文

H(D)+LiH+→H2(HD)+Li+在其基电子态X1A1上的反应动力学及矢量相关性

H（D）+LiH的动力学+→在基态X1A1势能面上，用准经典轨道（QCT）方法研究了H2（HD）+Li+反应。H2（HD）产品。。。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

求助全文

约1分钟内获得全文求助全文

来源期刊

Journal of Theoretical & Computational Chemistry 化学-化学综合

CiteScore

1.70

自引率

0.00%

发文量

审稿时长

3 months

期刊介绍： The Journal of Theoretical and Computational Chemistry (JTCC) is an international interdisciplinary journal aimed at providing comprehensive coverage on the latest developments and applications of research in the ever-expanding field of theoretical and computational chemistry. JTCC publishes regular articles and reviews on new methodology, software, web server and database developments. The applications of existing theoretical and computational methods which produce significant new insights into important problems are also welcomed. Papers reporting joint computational and experimental investigations are encouraged. The journal will not consider manuscripts reporting straightforward calculations of the properties of molecules with existing software packages without addressing a significant scientific problem. Areas covered by the journal include molecular dynamics, computer-aided molecular design, modeling effects of mutation on stability and dynamics of macromolecules, quantum mechanics, statistical mechanics and other related topics.