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Calculating energy levels of isomerizing tetra-atomic molecules. I. The rovibrational bound states of Ar2HF.

Kozin, I. N. and Law, M. M. and Hutson, J. M. and Tennyson, J. (2003) 'Calculating energy levels of isomerizing tetra-atomic molecules. I. The rovibrational bound states of Ar2HF.', Journal of chemical physics., 118 (11). pp. 4896-4904.


A general, six-dimensional computational method for the accurate calculation of rotationally and vibrationally excited states of tetra-atomic molecules is developed. The resulting program is particularly appropriate for molecules executing wide-amplitude motions and isomerizations. An application to the Ar2HF van der Waals trimer is presented in which the HF intramolecular stretching coordinate is separated out adiabatically and is not treated explicitly. Vibrational term values up to about 100 cm−1 with absolute convergence to better than 0.1 cm−1 are reported. These calculations employ more extensive vibrational basis sets and hence consider a much higher density of states than hitherto. States that sample Ar–Ar–HF linear configurations and approach Ar–HF–Ar linear configurations are characterized for the first time. Results for total angular momentumJ=0 and 1 provide the first accurate calculations of rotational constants for this system. The rotational constants for the HF bending states of Ar2HF in the ground and first vibrationally excited states of the HF monomer are in good agreement with experiment, confirming the accuracy of the potential used in this work.

Item Type:Article
Additional Information:ISI:000181289000013
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Publisher statement:© 2003 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 118, 4896 (2003) and may be found at
Date accepted:No date available
Date deposited:19 August 2015
Date of first online publication:March 2003
Date first made open access:No date available

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