检索结果-南通市图书馆

Influence of Early-staged Energy Barrier on Stereodynamics of Reaction of LiH(v=0, j=0)＋H → Li ＋ H2

Chemical Research in Chinese Universities 2013年第5期29卷 956-961页

作者： SHA Guang-yan YUAN Jiu-chuang MENG Chang-gong CHEN Mao-du Experimental Center of Chemistry School of Chemistry School of Physics and Optoelectronic Technology College of Advanced Science and Technology Dalian University of Technology Dalian 116024 P. R. China

Theoretical studies of stereodynamics for reaction LiH（v=0, j=0）＋H → Li＋H2 have been carried out with quasiclassical trajectory method on two potential energy surfaces（PESs） structured as W-PES and P-PES. The main difference of the two PESs is at fixed angle of Li--H--H from 110° to 180°. In this angle range, there is an early- staged energy barrier on the P-PES, but there is no barrier on the W-PES. Some studies have been done to explore the influence of the early-staged energy barrier on this exothermic reaction. Integral cross sections, differential cross sec- tions and product rotational angular momentum of the reaction have been calculated. When Ec〈0.48 eV, the do- minant influence of barrier is to restrain reacting. However, when Ec〉0.48 eV, the dominant influence of barrier is to promote reacting. The angular distribution of the product H2 is extremely forward on both the PESs, because the life- time of most complexes is short. Totally, the lifetime on the P-PES is longer than that on W-PES for the existence of the barrier. With the collision energy increasing, on the both PESs, the distribution of the direction of the product H2 angular momentum changed, and there is a trend that peak at （90°,270°） gets weaker and peak at （90°,90°） gets stronger. The energy barrier weakens the degree of the rotation alignment of the H2.

关键词： Stereodynamics Quasiclassical trajectory method product rotational polarization

来源：

维普期刊数据库评论

在线全文

维普期刊数据库

学校读者我要写书评

暂无评论

Theoretical study of stereodynamics for reaction O（3p）＋HCl

引用

Chinese Physics B 2010年第8期19卷 350-355页

作者：朱通扈国栋陈建中刘新国张庆刚 College of Physics and Electronics Shandong Normal University

The vector correlation between products and reagents for reaction O（3P）＋HCl→OH＋Cl is studied using a quasi- classical trajectory （QCT） method on the benchmark potential energy surface of the ground 3A″ state [Ramachandran and Peterson, J. Chem. Phys. 119 （2003） 9550]. The generalised differential cross section （2π/σ）（dσ00/dwt） is presented in the centre of mass frame. The distribution of dihedral angles, P（Фr）, and the distribution of angles between k and j′, P（θr）, are calculated. The influence of the collision energy and the influence of the reagent rotation and vibration on the product polarization are studied in the present work. The calculated results indicate that the rotational polarization of product molecule is almost independent of collision energy but sensitive to the reagent rotation and vibration. product rotational polarization, vector correlations, differential cross sections, quasi- classical trajectory

关键词： product rotational polarization vector correlations differential cross sections quasi-classical trajectory

来源：

维普期刊数据库

同方期刊数据库评论

在线全文

学校读者我要写书评

暂无评论

欢迎您,

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

在线全文

请选择保存的检索档案：

请选择收藏分类：

通借通还

欢迎您,

建议与咨询 留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

时间限定

文献类型

馆藏选择

核心期刊

语言

文献类型

帮助

文字说明：

检索规则说明：

检索范例：

分类表

所选分类

限定检索结果

文献类型

馆藏范围

日期分布

学科分类号

主题

机构

作者

语言

在线全文

在线全文

请选择保存的检索档案： 新增检索档案 确定 取消

请选择收藏分类： 新增自定义分类 确定 取消

通借通还

建议与咨询留下您的常用邮箱和电话号码，以便我们向您反馈解决方案和替代方法

请选择保存的检索档案：

请选择收藏分类：