Campus Units

Chemistry

Document Type

Article

Publication Version

Published Version

Publication Date

7-1996

Journal or Book Title

Journal of Physical Chemistry

Volume

100

Issue

28

First Page

11512

Last Page

11525

DOI

10.1021/jp953371o

Abstract

This paper illustrates the utility of combining high-quality electronic structure calculations, methods for determining reaction paths, and direct dynamics methods for studying ab initiotrajectories on the fly to develop an understanding of complex chemical reactions. The combined methods are applied to the pseudorotation in SiH5-, competing dissociation paths for N2O2, the dissociation of FN3 into NF + N2, and the potential energy surfaces for AlH2. These DRP results may be thought of as samples of what dynamical processes can be encountered on each potential energy surface.

Comments

Reprinted (adapted) with permission from Journal of Physical Chemistry 100 (1996): 11512, doi:10.1021/jp953371o. Copyright 1996 American Chemical Society.

Copyright Owner

American Chemical Society

Language

en

File Format

application/pdf

Included in

Chemistry Commons

Share

COinS