Reactive dynamics in a deterministic thermal bath

Reactive dynamics in a deterministic thermal bath

Publication Type:

Journal Article

Authors:

Baratham, S.; L'Heureux, I.; Kapral, R.

Source:

The Journal of Chemical Physics, Volume 91, Number 9, p.5602-5612 (1989)

URL:

https://www.scopus.com/inward/record.uri?eid=2-s2.0-36549098324&doi=10.1063%2f1.457563&partnerID=40&md5=63039c69b136b07587a64bcdf4ca0b8c

Abstract:

A study of barrier crossing dynamics is presented for a simple two-degree-of-freedom system coupled to a Nosé-Hoover heat bath. The characteristics of the deterministic heat bath are found to give rise to a variety of rate processes. Examination of the microscopic dynamics indicates how bath fluctuations drive the reactive dynamics and gives insight into how different deterministic heat baths can be constructed to model specific bath fluctuation effects. © 1989 American Institute of Physics.