Theoretical Chemistry Accounts

, Volume 108, Issue 6, pp 313–324 | Cite as

Molecular potential-energy surfaces for chemical reaction dynamics

  • Michael A. Collins
Feature article

Abstract.

This paper reviews the construction of molecular potential-energy surfaces by an interpolation method which has been developed over the last several years. The method uses ab initio quantum chemistry calculations of the molecular electronic energy in an automated procedure to construct global potential- energy surfaces which can be used to simulate chemical reactions with either classical or quantum dynamics. The methodology is explained and several applications are presented to illustrate the approach.

Key words: Chemical dynamics – Molecular potential-energy surfaces 

Preview

Unable to display preview. Download preview PDF.

Unable to display preview. Download preview PDF.

Copyright information

© Springer-Verlag Berlin Heidelberg 2002

Authors and Affiliations

  • Michael A. Collins
    • 1
  1. 1.Research School of Chemistry, Australian National University, Canberra, ACT 0200, AustraliaAU

Personalised recommendations