December 1, 1993
Journal Article

Quantum Activated Rate Theory: Variational Optimization of Planar Dividing Surfaces

Abstract

A variational procedure is presented for finding the optimal planar dividing surface within a centroid-density based quantum rate theory for the model of a general reaction coordinate coupled to a harmonic bath.

Revised: January 18, 2021 | Published: December 1, 1993

Citation

Messina M., G.K. Schenter, and B.C. Garrett. 1993. Quantum Activated Rate Theory: Variational Optimization of Planar Dividing Surfaces. Journal of Chemical Physics 99, no. 11:8644-8653. PNNL-SA-21897. doi:10.1063/1.465588