Nonadiabatic reaction rates for dissipative quantum-classical systems
Nonadiabatic reaction rates for dissipative quantum-classical systems
Publication Type:
Journal ArticleSource:
Journal of Chemical Physics, Volume 119, Number 24, p.12776-12783 (2003)URL:
https://www.scopus.com/inward/record.uri?eid=2-s2.0-0942279177&doi=10.1063%2f1.1627752&partnerID=40&md5=f31ef023ec0471e4b09c22235f8be8efKeywords:
Algorithms, Computer Simulation, Degrees of freedom (mechanics), Electron transport properties, Equations of motion, Ground state, Hamiltonians, Langevin dynamics, Mathematical models, Molecular dynamics, Nonadiabatic reaction rates, Numerical analysis, Quantum classical systems, Quantum Theory, Rate constantsAbstract:
Correlation function expressions for rate constants were computed for a quantum-classical system embedded in a dissipative environment. The rate constants were determined by nonadiabatic evolution of microscopic species variables expressed in terms of surface-hopping Langevin trajectories. The sequential short-time propagation algorithm was proved to be very effective for the computation of the correlation functions involved in rare reactive dynamics.
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