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

Hutson, J.M. and Liu, S. and Moskowitz, J.W. and Bačić, Z. (1999) 'Nonadditive intermolecular forces in Arn–HF van der Waals clusters : effects on the HF vibrational frequency shift.', Journal of chemical physics., 111 (18). pp. 8378-8383.

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.

Item Type:Article
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Status:Peer-reviewed
Publisher Web site:http://dx.doi.org/10.1063/1.480179
Publisher 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
Date accepted:13 August 1999
Date deposited:19 August 2015
Date of first online publication:November 1999
Date first made open access:14 May 2021

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