Some new theoretical methods for treating reaction dynamics in polyatomic molecular systems
Many useful descriptions of dynamical processes in polyatomic molecular systems are based on a reaction path approach. I.e., the potential energy surface is approximated as a multidimensional harmonic valley about a (curved) line in the 3N-6 dimensional space of the N atom system along which the motion is thought to be most localized. These lectures briefly review this reaction path methodology, but then focus mainly on some more recent approaches that go beyond the reaction path point of view. In particular, it is shown how empirical potential functions can be combined with selected ab initio calculations within an empirical valence bond model in order to construct a global potential energy surface for polyatomic reactions. Two other topics that are discussed are a new way of handling zero point energy in a classical trajectory simulation of polyatomic dynamics and a new model for including tunneling effects in a trajectory simulation. 30 refs., 1 fig.
- Research Organization:
- Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
- Sponsoring Organization:
- DOE/ER
- DOE Contract Number:
- AC03-76SF00098
- OSTI ID:
- 5417972
- Report Number(s):
- LBL-27940; CONF-8907165-1; ON: DE90003115
- Resource Relation:
- Conference: NATO advanced study institute meeting, Istanbul (Turkey), 30 Jul - 12 Aug 1989
- Country of Publication:
- United States
- Language:
- English
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