Classical models for electronic degrees of freedom: Quenching of Br*(2P1/2) by collision with H2 in three dimensions

✍ Scribed by Domenic P. Ali; William H. Miller

• Publisher: Elsevier Science
• Year: 1984
• Tongue: English
• Weight: 404 KB
• Volume: 103
• Category: Article
• ISSN: 0009-2614
• DOI: 10.1016/0009-2614(84)85279-3

✦ Synopsis

Thtecdimensional classical trajectory calculations have been carried out for the quenching of Br*('Ptn) by collision

with ground-state Hz. using an approach that describes the electronic as well as heavy-particle (i.e. transition. rotation. vibmtion) degrees of freedom by classical mechanics. We find P sizwble quenching cross section (5: Al). with essentially all of the collision producfs having 112 vibmtionally excited to v u 1, i.e. near-resonant E-V transfer dominates the non-resonant E-T,R processes. This is in agreement with experimental results.

1. lntnnluction

A series of papers [ l-51 over the last few years has developed and applied a variety of classical models for treating electronically non-adiabatic processes in molecular collisions. The novel feature of these models is that electronic. as well as heavy-particle degrees of freedom are described by classical mechanics, thus allowing calculations to be carried out within the framework of standard Monte Carlo trajectory methodology 161.