DISSOCIATIVE ADSORPTION OF H-2 ON CU(110) - A MIXED QUANTUM-CLASSICAL STUDY

被引:30
|
作者
KUMAR, S
JACKSON, B
机构
[1] Department of Chemistry, University of Massachusetts, Amherst
来源
JOURNAL OF CHEMICAL PHYSICS | 1994年 / 100卷 / 08期
关键词
D O I
10.1063/1.467107
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
A mixed quantum-classical approach is used to study the dissociative sticking of H-2 on Cu(110). The method includes all six molecular degrees of freedom: three quantum mechanically and three classically. Dissociation probabilities are computed as a function of translational energy for several rotational and vibrational states. These results are averaged together to compute total dissociative sticking probabilities for both hot nozzle and seeded beam conditions. The contributions of various types of motion to dissociation are discussed. The nature of rotational orientation during dissociation is also examined.
引用
收藏
页码:5956 / 5964
页数:9
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