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Theoretical prediction of noble-gas compounds : Ng-Pd-Ng and Ng-Pt-Ng

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Title: Theoretical prediction of noble-gas compounds : Ng-Pd-Ng and Ng-Pt-Ng
Authors: Taketsugu, Yuriko Browse this author
Taketsugu, Tetsuya Browse this author →KAKEN DB
Noro, Takeshi Browse this author
Issue Date: 2006
Publisher: American Institute of Physics
Journal Title: The Journal of Chemical Physics
Volume: 125
Issue: 154308
Publisher DOI: 10.1063/1.2358356
Abstract: Following our recent study on Ng–Pt–Ng (Ng=Ar,Kr,Xe) [J. Chem. Phys. 123, 204321 (2005)], the binding of noble-gas atoms with Pd atom has been investigated by the ab initio coupled cluster CCSD(T) method with counterpoise corrections, including relativistic effects. It is shown that two Ng atoms bind with Pd atom in linear geometry due to the s-d hybridization in Pd where the second Ng atom attaches with much larger binding energy than the first. The binding energies are evaluated as 4.0, 10.2, and 21.5 kcal/mol for Ar–Pd–Ar, Kr–Pd–Kr, and Xe–Pd–Xe, respectively, relative to the dissociation limit, Pd (1S)+2Ng. In the hybrid Ng complexes, the binding energies for XePd and Ng (=Ar,Kr) are evaluated as 4.0 and 6.9 kcal/mol for XePd–Ar and XePd–Kr, respectively. The fundamental frequencies and low-lying vibrational-rotational energy levels are determined for each compound by the variational method, based on the three-dimensional near-equilibrium potential energy surface. Results of vibrational-rotational analyses for Ng–Pt–Ng (Ng=Ar,Kr,Xe) and Xe–Pt–Ng (Ng=He,Ne,Ar,Kr) compounds are also given.
Rights: ©2006 American Institute of Physics
Type: article
Appears in Collections:理学院・理学研究院 (Graduate School of Science / Faculty of Science) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 武次 徹也

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