Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
106 (1997), S. 5316-5323
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Ab initio calculations have been carried out to generate a potential energy surface for the Ar–H2S weakly bonded cluster. The surface displays a low energy trough with small barriers for the "orbit" of Ar about H2S. Basis set and correlation effects have been analyzed through a series of calculations at different levels, and the feature of a low energy trough seems assured. The nature of this surface has only little to do with electrostatic interaction, and so, a fairly good fit of the nonelectrical part of the potential surface is obtained with atom–atom Lennard-Jones potential terms. With different surface fits and a fully anharmonic analysis of the ground vibrational state, on-average rotational constants were calculated via rigid-body diffusion quantum Monte Carlo. These calculations show that certain intriguing spectroscopic manifestations of deuterium substitution are associated primarily with the trough feature of the surface.© 1997 American Institute of Physics.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.473562
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