CaltechAUTHORS
  A Caltech Library Service

Classical dynamics of triatomic systems: Energized harmonic molecules

Parr, C. A. and Kuppermann, A. and Porter, R. N. (1977) Classical dynamics of triatomic systems: Energized harmonic molecules. Journal of Chemical Physics, 66 (7). pp. 2914-2931. ISSN 0021-9606. http://resolver.caltech.edu/CaltechAUTHORS:PARjcp77

[img]
Preview
PDF - Published Version
See Usage Policy.

1505Kb

Use this Persistent URL to link to this item: http://resolver.caltech.edu/CaltechAUTHORS:PARjcp77

Abstract

The dynamical assumptions underlying the Slater and RRK classical-mechanical theories of unimolecular reaction rates are investigated. The predictions of these theories for several nonlinear, triatomic, harmonically bonded molecular models are compared with the results obtained from the integration of the classical equations of motion. The accuracy of the small-vibration and weak-coupling assumptions are found to break down at energies above about one-quarter of a bond dissociation energy. Nonetheless, the small-vibration approximation predicts reaction frequencies in good agreement with the exact results for the models. The effects of rotation on intramolecular energy exchange are examined and found to be significant.


Item Type:Article
Related URLs:
URLURL TypeDescription
http://dx.doi.org/10.1063/1.434361DOIUNSPECIFIED
http://link.aip.org/link/?JCPSA6/66/2914/1PublisherUNSPECIFIED
Additional Information:Copyright © 1977 American Institute of Physics. Received 26 March 1976. Supported in part by the Energy Research and Development Administration Report Code No. CALT-767P4-49. This work was begun while the authors were associated with the Department of Chemistry, University of Illinois, Urbana IL. Work performed [by C.A.P.] in partial fulfillment of the requirements for the Ph.D. in Chemistry at the California Institute of Technology. http://resolver.caltech.edu/CaltechETD:etd-04122007-082248 Arthur Amos Noyes Laboratory of Chemical Physics, Contribution No. 5290.
Funders:
Funding AgencyGrant Number
Energy Research and Development AdministrationCALT-767P4-49
Other Numbering System:
Other Numbering System NameOther Numbering System ID
Arthur Amos Noyes Laboratory of Chemical Physics5290
CALTCALT-767P4-49
Record Number:CaltechAUTHORS:PARjcp77
Persistent URL:http://resolver.caltech.edu/CaltechAUTHORS:PARjcp77
Usage Policy:No commercial reproduction, distribution, display or performance rights in this work are provided.
ID Code:12148
Collection:CaltechAUTHORS
Deposited By: Archive Administrator
Deposited On:25 Oct 2008 03:42
Last Modified:26 Dec 2012 10:27

Repository Staff Only: item control page