Analytical Approach to the Selection of the Reaction Coordinate in the Calculation of Reaction Profiles.
Abstract
An algebraic method for the analytical determination of an expression for the reaction coordinate in an arbitrary potential energy surface is presented. The method is applied to the thionyl imide - thiazyl S hydroxide isomerization reaction. The extent to which the method leads only to required reaction coordinate is dependent upon the manner in which the potential energy surface is sampled to obtain input data for the calculations. (Author)
Document Details
- Document Type
- Technical Report
- Publication Date
- Jul 31, 1981
- Accession Number
- ADA105087
Entities
People
- Almon G. Turner
Organizations
- University of Detroit Mercy