Microscopic theory of condensed phase chemical reactions. II. Configuration space equations

Microscopic theory of condensed phase chemical reactions. II. Configuration space equations

Publication Type:

Journal Article

Authors:

Cukier, R.I.; Kapral, R.; Mehaffey, J.R.; Shin, K.J.

Source:

The Journal of Chemical Physics, Volume 72, Number 3, p.1844-1850 (1980)

URL:

https://www.scopus.com/inward/record.uri?eid=2-s2.0-0038798539&doi=10.1063%2f1.439329&partnerID=40&md5=0a7deb324a3e8b8018947894ad591f44

Abstract:

Configuration space equations for the description of reactive pair dynamics are obtained from the pair phase space kinetic equations derived in the preceding paper. These configuration space equations are generalizations of the conventional "sink" Smoluchowski equations. In addition to displaying the modifications in Smoluchowski equation descriptions due to velocity relaxation effects, computationally tractable expressions for the diffusion and friction tensors are obtained. The structure of the rate kernel which follows from the phase space kinetic equation is also examined. © 1980 American Institute of Physics.