Quantum-classical dynamics of nonadiabatic chemical reactions

Publication Type:

Journal Article

Authors:

Source:

Journal of Chemical Physics, Volume 118, Number 19, p.8566-8575 (2003)

URL:

https://www.scopus.com/inward/record.uri?eid=2-s2.0-0038540166&doi=10.1063%2f1.1566731&partnerID=40&md5=dc43f1b0e8cde8723b8adce044dec364

Keywords:

Approximation theory, Born-Oppenheimer surface, Chemical reactions, Degrees of freedom (mechanics), Fourier transforms, Free energy, Hamiltonians, Heaviside function, Kinetic energy, Nonadiabatic chemical reactions, Oscillators (electronic), Potential energy, Probability, Quantum Theory, quantum-classical dynamics, Rate constants, Surfaces, Time-dependent rate coefficient, Wigner transform

Abstract:

Expressions for the rate constants of a set of coupled reactions were derived using linear response theory. A two-level model was used to illustrate the numerical calculation of nonadiabatic rate constants for quantum-classical systems. The linear response results were specialized to derive the explicit form of the time-dependent rate constants for the model. Overall, significant results were obtained.

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