A NEW PERSPECTIVE ON ISOMERIZATION DYNAMICS ILLUSTRATED BY $HCN \rightarrow HNC$

Thumbnail Image

Files

1997-TF-09.jpg (69.77 KB)

Date

1997

Authors

Journal Title

Journal ISSN

Volume Title

Publisher

Ohio State University

Research Projects

Organizational Units

Journal Issue

Abstract

We present a number of delocalized, ``isomerization”, wavefunctons for HCN/HNC based on exact three degree of freedom calculations using a high quality global ab initio potential energy surface [Bowman, J.M.; Gazdy, B.; Bentley, J.A.; Lee, T.J.; Dateo, C.E.J. Chem. Phys. 1993, 99, 308.]. We suggest new notation for ``assigning” these states. We will also discuss the role of delocalized states in isomerization dynamics, and illustrates the ideas by considering isomerization in HCN. We analyze results from an earlier study, where HCN was treated as a semi-rigid bender, and isomerization was induced by collision with an Ar atom, and suggest a new theory to obtain the cumulative isomerization reaction probability.

Description

Author Institution: Department of Chemistry, Emory University

Keywords

Citation

URI

http://hdl.handle.net/1811/14086

Collections

Abstracts of OSU International Symposium on Molecular Spectroscopy 1990-1999