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Morphing the He–OCS intermolecular potential

Howson, J.M.M.; Hutson, J.M.

Morphing the He–OCS intermolecular potential Thumbnail


J.M.M. Howson


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.


Howson, J., & Hutson, J. (2001). Morphing the He–OCS intermolecular potential. The Journal of Chemical Physics, 115(11), 5059-5065.

Journal Article Type Article
Acceptance Date Jun 27, 2001
Publication Date Sep 15, 2001
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 115
Issue 11
Pages 5059-5065


Published Journal Article (430 Kb)

Copyright 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

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