title: A theory of diffusion controlled reactions in polyatomic molecule system.
abstract: The conventional Smoluchowski equation has been extensively utilized to investigate diffusion controlled reactions. However, application of the equation is limited to spherical-particle system. In the present study, a new Smoluchowski equation for polyatomic molecular system is derived based on Zwanzig-Mori projection operator method and reference interaction site model (RISM) theory. The theory is applied to monoatomic molecular liquid, and the obtained time-dependent rate constant is virtually identical with that from conventional Smoluchowski equation. For diatomic molecular liquid, time-dependent distribution function and rate constant are obtained, showing a good agreement with those from molecular dynamics simulation.
authors.affiliation: Department of Molecular Engineering, Kyoto University, Nishikyo-Ku, Kyoto 615-8510, Japan.
authors.forename: Kento
authors.initials: K
authors.lastname: Kasahara
authors.affiliation: Department of Molecular Engineering, Kyoto University, Nishikyo-Ku, Kyoto 615-8510, Japan.
authors.forename: Hirofumi
authors.initials: H
authors.lastname: Sato