A new perspective on isomerization dynamics illustrated by HCN->HNC

被引：29

作者：

Bowman, JM ^{[1
]}

Gazdy, B ^{[1
]}

机构：

[1] EMORY UNIV,DEPT CHEM,ATLANTA,GA 30322

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 1997年 / 101卷 / 36期

关键词：

D O I：

10.1021/jp970410i

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：

We discuss the role of delocalized states in isomerization dynamics and illustrate the ideas by considering isomerization in HCN. We analyze results from an earlier study, when HCN was treated as a semirigid bender, and isomerization was induced by collision with an Ar atom. That analysis is applied here to three-dimensional HCN, using exact three-dimensional wave functions, obtained using a slight modification of a previous global potential based on high-quality ab initio calculations.

引用

页码：6384 / 6388

页数：5

共 27 条

[1]

BACIC Z, 1991, J CHEM PHYS, V95, P3456, DOI 10.1063/1.461798

[2]

BACIC Z, 1987, J CHEM PHYS, V86, P3065

[3] A GLOBAL ABINITIO POTENTIAL FOR HCN/HNC, EXACT VIBRATIONAL ENERGIES, AND COMPARISON TO EXPERIMENT [J].