The two-dimensional potential energy surfaces for the and states of the He⋅SH and Ne⋅SH complexes have been calculated using the restricted open-shell coupled cluster theory [RCCSD(T)] and the triple-zeta augmented correlation consistent polarized basis sets with an additional set of bond functions. In the case of the state of Ne⋅SH the entire surface has also been developed using the quadruple-zeta basis set with bond functions as exploratory calculations demonstrated significant differences between the RCCSD(T) results obtained with the triple- and quadruple-zeta basis sets. These potentials are somewhat shallower and less anisotropic in comparison to the surfaces for the related He⋅OH and Ne⋅OH complexes. In contrast to He⋅OH and Ne⋅OH, we find that the linear Rg–SH (Rg=He, Ne) configurations are in all but one case lower in energy than the Rg–HS geometries. Variational calculations of the bound rotation-vibration states have been performed using Hamiltonians that included the RCCSD(T) potentials. The calculated ground-vibrational-state dissociation energy, the frequency of the intermolecular stretching vibration, and the rotational constant are in very good agreement with the available experimental results for the state of both Ne⋅SH and Ne⋅SD. The energies of rotation-vibration levels for the Ne⋅SH and Ne⋅SD complexes in the state calculated using the triple- or quadruple-zeta potentials differ significantly, but agreement with the experimental rovibrational transition frequencies and rotational constants is very good regardless of which potential is used.
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1 December 2000
Research Article|
December 01 2000
Theoretical studies of the and states of He⋅SH and Ne⋅SH complexes
Sławomir M. Cybulski;
Sławomir M. Cybulski
Department of Chemistry and Biochemistry, Miami University, Oxford, Ohio 45056
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Rafał R. Toczyłowski;
Rafał R. Toczyłowski
Department of Chemistry and Biochemistry, Miami University, Oxford, Ohio 45056
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Hee-Seung Lee;
Hee-Seung Lee
Department of Chemistry, The Ohio State University, Columbus, Ohio 43210
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Anne B. McCoy
Anne B. McCoy
Department of Chemistry, The Ohio State University, Columbus, Ohio 43210
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J. Chem. Phys. 113, 9549–9561 (2000)
Article history
Received:
July 25 2000
Accepted:
September 08 2000
Citation
Sławomir M. Cybulski, Rafał R. Toczyłowski, Hee-Seung Lee, Anne B. McCoy; Theoretical studies of the and states of He⋅SH and Ne⋅SH complexes. J. Chem. Phys. 1 December 2000; 113 (21): 9549–9561. https://doi.org/10.1063/1.1321304
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