Morphing the He–OCS intermolecular potential

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

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.

Citation

Howson, J. M. M., & Hutson, J. M. (2001). Morphing the He–OCS intermolecular potential. The Journal of Chemical Physics, 115(11), 5059-5065. https://doi.org/10.1063/1.1394940

• 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
• DOI: https://doi.org/10.1063/1.1394940
• Public URL: https://durham-repository.worktribe.com/output/1580106