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Full-Text Articles in Physical Sciences and Mathematics
Cumulative Reaction Probability In Terms Of Reactant-Product Wave Packet Correlation Functions, Sophya Garashchuk, David J. Tannor
Cumulative Reaction Probability In Terms Of Reactant-Product Wave Packet Correlation Functions, Sophya Garashchuk, David J. Tannor
Faculty Publications
Presents expressions for the cumulative reaction probability (N(E)), cast in terms of time-correlation functions of reactant and product wave packets. Beginning of the derivation with a standard trace expression for the cumulative reaction probability; Expression for N(E) obtained in terms of the correlation matrices of incoming and outgoing wave packets.
Semiclassical Calculation Of Cumulative Reaction Probabilities, Sophya V. Garashchuk, D. J. Tannor
Semiclassical Calculation Of Cumulative Reaction Probabilities, Sophya V. Garashchuk, D. J. Tannor
Faculty Publications
Calculation of chemical reaction rates lies at the very core of theoretical chemistry. The essential dynamical quantity which determines the reaction rate is the energy-dependent cumulative reaction probability, N(E), whose Boltzmann average gives the thermal rate constant, k(T). Converged quantum mechanical calculations of N(E) remain a challenge even for three- and four-atom systems, and a longstanding goal of theoreticians has been to calculate N(E) accurately and efficiently using semiclassical methods. In this article we present a variety of methods for achieving this goal, by combining semiclassical initial value …
Semiclassical Calculation Of Cumulative Reaction Probabilities, David J. Tannor, Sophya V. Garashchuk
Semiclassical Calculation Of Cumulative Reaction Probabilities, David J. Tannor, Sophya V. Garashchuk
Faculty Publications
Calculation of chemical reaction rates lies at the very core of theoretical chemistry. The essential dynamical quantity which determines the reaction rate is the energy-dependent cumulative reaction probability, N(E), whose Boltzmann average gives the thermal rate constant, k(T). Converged quantum mechanical calculations of N(E) remain a challenge even for three- and four-atom systems, and a longstanding goal of theoreticians has been to calculate N(E) accurately and efficiently using semiclassical methods. In this article we present a variety of methods for achieving this goal, by combining semiclassical initial value …