Calculation of Reaction Rate Constants Using Approximate Evolution of Quantum Trajectories in Imaginary and Real Time
Reaction rate constants can be directly obtained from evolution of the flux operator eigenvectors under the Boltzmann and Hamiltonian operators. This is achieved by evolving the quantum trajectory ensemble, representing a wavefunction, in imaginary time seamlessly switching to the real-time dynamics. Quantum–mechanical effects are incorporated through the quantum potential dependent on the trajectory momenta or on the derivatives of the wavefunction amplitude. For practicality the quantum potential and wavefunction nodes are described using linear basis, which is exact for Gaussian wavefunctions. For the Eckart barrier approximate rate constants show significant improvement over the parabolic barrier rate constants.
Chemical Physics Letters, Volume 491, Issue 1-3, 2010, pages 96-101.
NOTICE: this is the author’s version of a work that was accepted for publication in . Changes resulting from the publishing process, such as peer review, editing, corrections, structural formatting, and other quality control mechanisms may not be reflected in this document. Changes may have been made to this work since it was submitted for publication. A definitive version was subsequently published in CHEMICAL PHYSICS LETTERS, [VOL 491, ISSUE 1-3, (MAY 2010)] DOI10.1016/j.cplett.2010.03.091
Garashchuk,S. (1020). Calculation of reaction raonstants using approximate evolution of quantum trajectories in imaginary and real time. Chemical Physics Letters, 491(1-3), 96-101.