Molecular Dynamics of Reactions Forming Electronically Excited Products.
Abstract
The objective of this research was to improve understanding at a fundamental level of chemical processes leading to the formation of electronically excited products (nonadiabatic processes). The quasi-classical trajectory (QCT) method was used in order to map out various types of nonadiabatic dynamics, and to correlate these types of behaviour with the interaction potentials that give rise to them. Three dimensional trajectory surface hopping (TSH) was applied to pairs of potential energy surfaces that interacted along a seam in the exit valley (i.e. as products separated). This report summarizes the molecular dynamics of exoergic chemical reactions that yield products in both ground and electronically excited states.
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 22, 1985
- Accession Number
- ADA166168
Entities
People
- J. C. Polanyi
Organizations
- University of Toronto