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

Donald G. Truhlar, James W. Duff

Research output: Contribution to journalArticlepeer-review

57 Scopus citations

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 languageEnglish (US)
Pages (from-to)551-554
Number of pages4
JournalChemical Physics Letters
Volume36
Issue number4
DOIs
StatePublished - 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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