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

页码：631 / 635

页数：5

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