A Strategy to Determine the Transition State of an Electron Transfer Reaction.
Abstract
The electron involved in an electron transfer reaction are represented as a wavepacket expanded in a limited basis set of appropriate functions. Saddle point optimization to determine the transition state involves moving the center of gravity of the wavepacket together with the atoms of the molecular framework.
Document Details
- Document Type
- Technical Report
- Publication Date
- Aug 05, 1987
- Accession Number
- ADA183976
Entities
People
- Lesser Blum
- P. P. Schmidt
Organizations
- Oakland University