Affordable Access

Publisher Website

Cumulative reaction probabilities for H+H2→H2+H from a knowledge of the anharmonic force field

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
192
Issue
4
Identifiers
DOI: 10.1016/0009-2614(92)85491-r
Disciplines
  • Physics

Abstract

Abstract In an earlier publication, the authors showed how knowledge of a quartic force field expanded about a transition state can be used to obtain transition state theory tunneling probabilities. Thus coupling between the reaction mode and other modes is included in this second-order perturbation theory approach. Here we study the very anharmonic reaction H+H 2→H 2+H and show that even in this extreme case, there is reasonable agreement between the cumulative reaction probabilities calculated by this semiclassical approach, and full quantum calculations.

There are no comments yet on this publication. Be the first to share your thoughts.

Statistics

Seen <100 times
0 Comments

More articles like this

The anharmonic force fields of PH3, PHF2, PF3, PH5...

on Journal of Molecular Spectrosc... Jan 01, 1990

Rate coefficients from quantum and quasi-classical...

on The Journal of Chemical Physic... Oct 28, 2012

The Anharmonic Force Field of Thioformaldehyde, H2...

on Journal of Molecular Spectrosc... Jan 01, 1994

Infrared spectra, integrated band intensities, and...

on The Journal of Physical Chemis... Feb 26, 2009
More articles like this..