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3-DIMENSIONAL POTENTIAL ENERGY SURFACE OF THE Ar-SH COMPLEX

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/30596

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Title: 3-DIMENSIONAL POTENTIAL ENERGY SURFACE OF THE Ar-SH COMPLEX
Creators: Sumiyoshi, Yoshihiro; Endo, Yasuki
Issue Date: 2005
Abstract: All the pure rotational transitions reported in the previous studies,} \underline{\textbf{113}}, 10121 2000.}$^,$} \underline{\textbf{222}}, 22 2003.} and recently observed rotation vibration transitions, $P$ = 1/2 - 3/2, for Ar-SH}} and Ar-SD have been simultaneously analyzed to determine an intermolecular potential energy surface of Ar-SH in the ground state. In the analysis, the SH vibration was explicitly considered to calculate ro-vibrational energies of the complex on a 3-dimensional intermolecular potential energy surface (3D-IPS), where $\it{ab initio}$ calculations at the RCCSD(T)/aug-cc-pVTZ + BF level of theory have been performed to facilitate the results as initial values for the least-squares analysis. The determined 3D-IPS was able to fit all the pure-rotational and ro-vibrational data for Ar-SH and Ar-SD without introducing empirical correction terms required in the previous study.$^b$
URI: http://hdl.handle.net/1811/30596
Other Identifiers: 2005-TH-03
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