Semiclassical molecular dynamics simulation of surface processes: Application to the hydrogen atom recombination on graphite

被引：8
|
作者：
Cacciatore, M [1 ]
Rutigliano, M [1 ]
机构：
[1] Univ Bari, Dept Chem, CNR, IMIP,Sez Bari, I-70126 Bari, Italy
来源：
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2006年 / 106卷 / 03期
关键词：
molecular surface processes; computational chemistry; hydrogen on graphite;
D O I：
10.1002/qua.20809
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 semiclassical collisional method has been applied to get an insight into the most basic behaviors of the H, formation after atom recombination on a graphite surface at T-S = 100 K. The scattering equations are integrated over an adiabatic potential energy surface used in a previous study. Compared with the previously obtained results at T-S = 10 K, important surface temperature effects on the recombination dynamics have been found. (c) 2005 Wiley Periodicals, Inc.
引用
收藏
页码：631 / 635
页数：5
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