Quantum-classical reaction rate theory

Publication Type:

Journal Article

Authors:

Hanna, G.; Kim, H.; Kapral, R.

Source:

Springer Series in Chemical Physics, Volume 83, p.295-319 (2007)

ISBN:

9783540344582

URL:

https://www.scopus.com/inward/record.uri?eid=2-s2.0-59249107558&doi=10.1007%2f978-3-540-34460-5-13&partnerID=40&md5=b907a71fa868797c40b672ad502edf53

Abstract:

A correlation function formalism for the calculation of rate constants in mixed quantum-classical systems is presented. The full quantum equilibrium density is retained in the rate expressions and quantum-classical Liouville dynamics is used to propagate the species variables in time. Results for a model two-level system coupled to a nonlinear oscillator that is coupled to a harmonic bath and for a proton transfer reaction in a polar liquid solvent are presented. The rate coefficients for these systems are computed using surface-hopping dynamics based on the solution of the quantum-classical Liouville equation.

File Attachment:

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