MONTE-CARLO TRAJECTORY STUDY OF AR+H2 COLLISIONS - THERMALLY AVERAGED VIBRATIONAL TRANSITION RATES AT 4500-DEGREES-K

被引:26
作者
DUFF, JW
BLAIS, NC
TRUHLAR, DG
机构
[1] UNIV CALIF LOS ALAMOS SCI LAB,LOS ALAMOS,NM 87545
[2] UNIV MINNESOTA,DEPT CHEM,CHEM DYNAM LAB,MINNEAPOLIS,MN 55455
关键词
D O I
10.1063/1.438237
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
Quasiclassical trajectory calculations of vibrational transition rates in Ar+H2 collisions have been carried out. A realistic potential energy surface has been used, and the rates are averaged over rotational-translational distributions at 4500°K. The same transition rates are calculated by eight distorted-wave-based theories which have been used by others for various applications. The present calculations provide a critical test of these theories, especially for high vibrational quantum numbers where data have been scarce. We also discuss dissociation rates, the rotational component of vibrational energy transfer, and a surprisal analysis of the vibrational transition rates. © 1979 American Institute of Physics.
引用
收藏
页码:4304 / 4320
页数:17
相关论文
共 107 条