Classical probability matrix: Prediction of quantum-state distributions by a moment analysis of classical trajectories

Donald G. Truhlar; James W. Duff

doi:10.1016/0009-2614(75)80302-2

Classical probability matrix: Prediction of quantum-state distributions by a moment analysis of classical trajectories

Donald G. Truhlar, James W. Duff

Chemistry (Twin Cities)

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Abstract

A new method is presented for extracting approximate quantum mechanical state-to-state transition probabilities from the results of classical trajectory calculations. The method recognizes quantum discreteness by dealing with the quantum mechanical probability matrix, but all dynamical quantities are evaluated by classical mechanics. It is illustrated by application to the linear atom-diatom collision (vibrational excitation); it is capable of treating both classically allowed and classically forbidden processes.

Original language	English (US)
Pages (from-to)	551-554
Number of pages	4
Journal	Chemical Physics Letters
Volume	36
Issue number	4
DOIs	https://doi.org/10.1016/0009-2614(75)80302-2
State	Published - Dec 1 1975

Bibliographical note

Funding Information:
’ This work was supported in part by ;he National Science Foundation under NSF grant no. GP-28684 and by the University Computer Center of the University of Minnesota. 7 Alfred P. Sloan Rzsevch Fellow. ’ The quasiclassical trajectory histogram method has also been applied to pure rotational excitation, see ref. 1141.

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title = "Classical probability matrix: Prediction of quantum-state distributions by a moment analysis of classical trajectories",

abstract = "A new method is presented for extracting approximate quantum mechanical state-to-state transition probabilities from the results of classical trajectory calculations. The method recognizes quantum discreteness by dealing with the quantum mechanical probability matrix, but all dynamical quantities are evaluated by classical mechanics. It is illustrated by application to the linear atom-diatom collision (vibrational excitation); it is capable of treating both classically allowed and classically forbidden processes.",

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N2 - A new method is presented for extracting approximate quantum mechanical state-to-state transition probabilities from the results of classical trajectory calculations. The method recognizes quantum discreteness by dealing with the quantum mechanical probability matrix, but all dynamical quantities are evaluated by classical mechanics. It is illustrated by application to the linear atom-diatom collision (vibrational excitation); it is capable of treating both classically allowed and classically forbidden processes.

AB - A new method is presented for extracting approximate quantum mechanical state-to-state transition probabilities from the results of classical trajectory calculations. The method recognizes quantum discreteness by dealing with the quantum mechanical probability matrix, but all dynamical quantities are evaluated by classical mechanics. It is illustrated by application to the linear atom-diatom collision (vibrational excitation); it is capable of treating both classically allowed and classically forbidden processes.

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Classical probability matrix: Prediction of quantum-state distributions by a moment analysis of classical trajectories

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