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