Infrared signatures for isomerization and melting in inhomogeneous van der Waals clusters

Molecular dynamics simulations are combined with a model for predicting the perturbed infrared spectrum of SF6 in rare gas clusters and used to generate synthetic spectra for a range of cluster isomers and effective temperatures. It is shown that the perturbed infrared spectrum of a vibrationally de...

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Bibliographic Details
Published in:The Journal of chemical physics 1991-11, Vol.95 (9), p.6271-6283
Main Authors: KMETIC, M. A, LEROY, R. J
Format: Article
Language:English
Subjects:
Atomic and molecular clusters
Atomic and molecular physics
Exact sciences and technology
Physics
Studies of special atoms, molecules and their ions
clusters
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Summary:Molecular dynamics simulations are combined with a model for predicting the perturbed infrared spectrum of SF6 in rare gas clusters and used to generate synthetic spectra for a range of cluster isomers and effective temperatures. It is shown that the perturbed infrared spectrum of a vibrationally degenerate chromophore solvated in a cluster can be an incisive tool for determining the number, arrangement, and dynamical state of the solvent particles surrounding the chromophore. The simulations described herein also draw attention to a kind of melting behavior in which the time scale of the ‘‘measurement’’ directly affects the perception of whether the system is liquidlike or solidlike.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.461825