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Nonadditive intermolecular forces in Arn–HF van der Waals clusters: Effects on the HF vibrational frequency shift

Hutson, J.M.; Liu, S.; Moskowitz, J.W.; Bačić, Z.

Nonadditive intermolecular forces in Arn–HF van der Waals clusters: Effects on the HF vibrational frequency shift Thumbnail


Authors

S. Liu

J.W. Moskowitz

Z. Bačić



Abstract

The effects of nonadditive forces on Arn–HF van der Waals clusters are investigated for n=2, 3, 4, and 12. The pair potentials operating in these systems are accurately known. Earlier models of nonadditive forces in Ar2–HF, including nonadditive dispersion, induction, and overlap distortion, are generalized to handle clusters of arbitrary size. Calculations of vibrational frequency shifts (redshifts) are then performed and compared with experiment. The geometries of the clusters are first optimized by simulated annealing; the Arn cage is then held fixed, and the resulting five-dimensional Schrödinger equation is solved for the hindered rotational and translational motion of the HF molecule in the field of the Ar atoms. The nonadditive potentials are found to account remarkably well for the observed frequency shifts.

Citation

Hutson, J., Liu, S., Moskowitz, J., & Bačić, Z. (1999). Nonadditive intermolecular forces in Arn–HF van der Waals clusters: Effects on the HF vibrational frequency shift. The Journal of Chemical Physics, 111(18), 8378-8383. https://doi.org/10.1063/1.480179

Journal Article Type Article
Acceptance Date Aug 13, 1999
Publication Date Nov 8, 1999
Deposit Date Aug 19, 2015
Publicly Available Date Aug 19, 2015
Journal Journal of Chemical Physics
Print ISSN 0021-9606
Electronic ISSN 1089-7690
Publisher American Institute of Physics
Peer Reviewed Peer Reviewed
Volume 111
Issue 18
Pages 8378-8383
DOI https://doi.org/10.1063/1.480179

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Copyright Statement
© 1999 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in The Journal of Chemical Physics 111, 8378 (1999) and may be found at http://dx.doi.org/10.1063/1.480179




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