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Electronic excitation and quenching of atoms at insulator surfacesA trajectory-based semiclassical method is used to study electronically inelastic collisions of gas atoms with insulator surfaces. The method provides for quantum-mechanical treatment of the internal electronic dynamics of a localized region involving the gas/surface collision, and a classical treatment of all the nuclear degrees of freedom (self-consistently and in terms of stochastic trajectories), and includes accurate simulation of the bath-temperature effects. The method is easy to implement and has a generality that holds promise for many practical applications. The problem of electronically inelastic dynamics is solved by computing a set of stochastic trajectories that on thermal averaging directly provide electronic transition probabilities at a given temperature. The theory is illustrated by a simple model of a two-state gas/surface interaction.
Document ID
19880040723
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Swaminathan, P. K.
(Chemical Dynamics Corp. Upper Marlboro, MD, United States)
Garrett, Bruce C.
(Chemical Dynamics Corp. Upper Marlboro, MD, United States)
Murthy, C. S.
(Chemical Dynamics Corp. Upper Marlboro, MD, United States)
Date Acquired
August 13, 2013
Publication Date
February 15, 1988
Publication Information
Publication: Journal of Chemical Physics
Volume: 88
ISSN: 0021-9606
Subject Category
Atomic And Molecular Physics
Report/Patent Number
AD-A195420
Accession Number
88A27950
Funding Number(s)
CONTRACT_GRANT: NAS2-12356
Distribution Limits
Public
Copyright
Other

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