Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
115 (2001), S. 5059-5065
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
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. © 2001 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.1394940
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