Calculation of reactive flux correlation functions for systems in a condensed phase environment: A multilayer multiconfiguration time-dependent Hartree approach

Journal Article · Tue Nov 07 04:00:00 EST 2006 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.2363195· OSTI ID:20864333

Haobin, Wang; Skinner, David E; Thoss, Michael ^[1]

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1. Department of Chemistry and Biochemistry, New Mexico State University, Las Cruces, New Mexico 88003 (United States)

A numerically exact quantum mechanical approach is proposed to evaluate thermal rate constants for systems in a model condensed phase environment. Employing the reactive flux correlation function formalism, the approach efficiently combines the multilayer multiconfiguration time-dependent Hartree theory with an importance sampling scheme for thermal distribution of the initial states. The performance of the method is illustrated by applications to two models of condensed phase dynamics: the donor-acceptor electron transfer model also known as the spin-boson model and a model for proton transfer reactions in the condensed phase.

• OSTI ID: 20864333
• Journal Information: Journal of Chemical Physics, Journal Name: Journal of Chemical Physics Journal Issue: 17 Vol. 125; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY
BOSONS
CHARGE EXCHANGE
CORRELATION FUNCTIONS
DISTRIBUTION
ELECTRON TRANSFER
HARTREE-FOCK METHOD
PROTONS
QUANTUM MECHANICS
REACTION KINETICS
SPIN
TIME DEPENDENCE
TRANSFER REACTIONS