SEMICLASSICAL CALCULATION OF STATE-SELECTIVE ELECTRONIC PREDISSOCIATION RATE CONSTANTS

被引：7

作者：

SAHM, DK

THOMPSON, DL

机构：

[1] Department of Chemistry, Oklahoma State University, Stillwater

来源：

CHEMICAL PHYSICS LETTERS | 1993年 / 205卷 / 2-3期

关键词：

D O I：

10.1016/0009-2614(93)89237-C

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：

State-selected rate constants for predissociation in collinear N2O (1SIGMA+) --> N2 (1SIGMA(g)+) + O (3P) have been calculated by a classical trajectory surface-hopping method. Specific states (tori), corresponding to semiclassical states given by EBK theory, were found by using adiabatic switching. Potential-energy surfaces that cross were assumed since the nonadiabatic interaction is small. Most trajectories on the initial potential-energy surface are quasiperiodic. The rate constants computed for the various tori show fluctuations.

引用

页码：241 / 247

页数：7

共 20 条

[1] LIFETIMES OF LOCAL AND HYPERSPHERICAL VIBRATIONAL RESONANCES OF ABA MOLECULES [J].