QUASI-CLASSICAL TRAJECTORY STUDY OF THE REACTION PROBABILITY AND CROSS SECTION OF THE REACTION LiH plus H

被引：5

作者：

Wang, Yuliang ^{[1
]}

Zhang, Jinchun ^{[1
]}

Tian, Baoguo ^{[1
]}

Wang, Kun ^{[1
]}

Liang, Xiaorui ^{[1
]}

Zhou, Mingyu ^{[1
]}

机构：

[1] Naval Aeronaut & Astronaut Univ, Dept Basic Sci, Yantai 264001, Peoples R China

来源：

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY | 2013年 / 12卷 / 01期

关键词：

Quasi-classical trajectory; reaction probability; reaction cross section; POTENTIAL-ENERGY SURFACES; DEPENDENT WAVE-PACKET; PRODUCT ROTATIONAL POLARIZATION; QUANTUM DYNAMICS; EARLY UNIVERSE; BIMOLECULAR REACTIONS; INTERACTION FORCES; LITHIUM CHEMISTRY; RATE CONSTANTS; SCATTERING;

D O I：

10.1142/S0219633612500939

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Based on the new accurate potential energy surface of the ground state of LiH2 system. Quasi-classical trajectory (QCT) calculations were carried out for the reaction LiH + H. The reaction probability of the title reaction for J = 0 has been calculated. The reaction cross sections were calculated as functions of the collision energy in the range 0.1 - 2.5 eV. The results were found to be well consistent with the previous real wave packet (RWP) and QCT results.

引用

页数：8

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