Accession Number : AD0785282

Title :   On Symmetry Properties of Reaction Coordinates.

Descriptive Note : Technical rept.,

Corporate Author : PURDUE UNIV LAFAYETTE IND PROJECT SQUID HEADQUARTERS

Personal Author(s) : Metiu,Horia ; Ross,John ; Silbey,Robert ; George,Thomas F.

Report Date : AUG 1974

Pagination or Media Count : 47

Abstract : The authors discuss relationships between reaction coordinates, normal coordinates and symmetry coordinates, defined at an arbitrary point on an adiabatic energy surface. Using simple group theoretical arguments they prove that the points representing nuclear configurations with symmetry elements other than the identity element are located in valleys (or on ridges or shelves; all abbreviated as BGV) of the adiabatic electronic energy surface. Examples illustrate complexities such as the bifurcation of a BGV or a transition from a valley into a ridge, for which motion along the reaction coordinate is not totally symmetric at every point nor is the symmetry of nuclear configuration necessarily conserved during the reaction. (Modified author abstract)

Descriptors :   *Reaction kinetics, *Symmetry, Electron energy

Subject Categories : Physical Chemistry

Distribution Statement : APPROVED FOR PUBLIC RELEASE