A CLASSICAL TRAJECTORY STUDY OF CD2HNC ISOMERIZATION

被引：12

作者：

MARKS, AJ

机构：

[1] School of Chemistry and Molecular Sciences, University of Sussex, Palmer

来源：

JOURNAL OF CHEMICAL PHYSICS | 1994年 / 100卷 / 11期

关键词：

D O I：

10.1063/1.466803

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：

Classical trajectory studies of CD,HNC isomerization have been carried out using a simple potential energy function. Mode-specific effects are found to be small, and the fastest rate of reaction is observed for a microcanonical ensemble. Comparison with the CH3NC isomerization reaction reveals an unexpected inverse secondary isotope effect. Rotational excitation about the molecular axis is found to enhance the rate of reaction more than rotation perpendicular to this axis.

引用

页码：8096 / 8102

页数：7

共 27 条

[1]

BINTZ KL, 1986, J CHEM PHYS, V85, P1848, DOI 10.1063/1.451186

[2] NON-RRKM UNIMOLECULAR KINETICS - MOLECULES IN GENERAL, AND CH3NC IN PARTICULAR [J].