A semiclassical model to incorporate multidimensional tunneling in classical trajectory simulations using locally conserved actions
✍ Scribed by Srihari Keshavamurthy; William H. Miller
- Publisher
- Elsevier Science
- Year
- 1993
- Tongue
- English
- Weight
- 469 KB
- Volume
- 205
- Category
- Article
- ISSN
- 0009-2614
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✦ Synopsis
Earlier work, within the context of transition state theory, has shown that tunneling through the saddle point region of a potential energy surface can be characterized by locally conserved action variables associated with the saddle point (transition state).
The present Letter shows how this idea can be combined with classical trajectory simulation methods and thus allow tunneling effects to be incorporated into a much wider class of dynamical processes. Application of this approach to a two-dimensional model unimolecular decay potential gives good results over a wide range of system parameters.