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Morphing the He–OCS intermolecular potential.

Howson, J. M. M. and Hutson, J. M. (2001) 'Morphing the He–OCS intermolecular potential.', Journal of chemical physics., 115 (11). pp. 5059-5065.

Abstract

A potential energy surface for He–OCS that agrees with experimental rotational spectra to within 1 MHz is presented. The potential was first calculated at a grid defined in prolate spheroidal coordinates, which give stabler interpolations than Jacobi coordinates. Coupled cluster calculations at the CCSD(T) level were carried out with an aug-cc-pVTZ basis set. The potential was then morphed, a procedure that scales the energy and the intermolecular distance in a coordinate-dependent way. The parameters of the function used for morphing were determined by a least-squares fit to the experimental data. The global minimum of the recommended potential, at −50.2 cm−1, is 4.8 cm−1 deeper than the unscaled potential of Higgins and Klemperer [J. Chem. Phys. 110, 1383 (1999)]. The morphing procedure increases the well depth by more at the sulfur end than at the oxygen end.

Item Type:Article
Additional Information:ISI:000170991200012
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Status:Peer-reviewed
Publisher Web site:http://dx.doi.org/10.1063/1.1394940
Publisher statement:© 2001 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 115, 5059 (2001) and may be found at http://dx.doi.org/10.1063/1.1394940
Date accepted:27 June 2001
Date deposited:19 August 2015
Date of first online publication:September 2001
Date first made open access:No date available

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