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)

Research output: Contribution to journal › Article › peer-review

60 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 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.

Publisher link

10.1016/0009-2614(75)80302-2

Find It

Find It at U of M Libraries

Cite this

@article{991b49dd77694464b0940cb36e66fec1,

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.",

author = "Truhlar, {Donald G.} and Duff, {James W.}",

note = "Funding Information: {\textquoteright} 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. {\textquoteright} The quasiclassical trajectory histogram method has also been applied to pure rotational excitation, see ref. 1141.",

year = "1975",

month = dec,

day = "1",

doi = "10.1016/0009-2614(75)80302-2",

language = "English (US)",

volume = "36",

pages = "551--554",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "4",

}

TY - JOUR

T1 - Classical probability matrix

T2 - Prediction of quantum-state distributions by a moment analysis of classical trajectories

AU - Truhlar, Donald G.

AU - Duff, James W.

N1 - 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.

PY - 1975/12/1

Y1 - 1975/12/1

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.

UR - http://www.scopus.com/inward/record.url?scp=47249114571&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=47249114571&partnerID=8YFLogxK

U2 - 10.1016/0009-2614(75)80302-2

DO - 10.1016/0009-2614(75)80302-2

M3 - Article

AN - SCOPUS:47249114571

SN - 0009-2614

VL - 36

SP - 551

EP - 554

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 4

ER -

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

Abstract

Bibliographical note

Publisher link

Find It

Other files and links

Fingerprint

Cite this