Theoretical study of Ar-MCO (M = Pd, Pt)

Taketsugu, Yuriko; Noro, Takeshi; Taketsugu, Tetsuya

Chemical Physics Letters, 2010, 484(4-6), 139-143

Permalink : https://hdl.handle.net/2115/42517

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アクセス権	open access
URI	https://hdl.handle.net/2115/42517
タイトル	Theoretical study of Ar-MCO (M = Pd, Pt)
著者	Taketsugu, Yuriko ; Noro, Takeshi ; Taketsugu, Tetsuya
著者名 Taketsugu, Yuriko
著者名 Noro, Takeshi
e-Rad_Researcher 90280932 著者名 Taketsugu, Tetsuya
言語	英語
発行日	2010-01-07
出版者	Elsevier B.V.
収録物名	Chemical Physics Letters
巻(号)	484(4-6)
ページ	139-143
抄録	Ab initio calculations are performed for noble-gas complexes, Ar-PdCO and Ar-PtCO, by QCISD(T) with a Douglas-Kroll relativistic scheme. The electronic ground states of Ar-PdCO and Ar-PtCO are predicted to be 1Σ with linear equilibrium structure, and the binding energy of Ar is estimated as 5.3 and 8.2 kcal/mol for Ar-PdCO and Ar-PtCO, respectively. The M-C-O (M = Pd, Pt) bending frequency in MCO increases by ∼ 10% in Ar-MCO. The present calculations suggest that the experimentally reported M-C-O bending frequencies for MCO measured in the solid argon matrix are possibly to be assigned to the overtone band of the M-C-O bending mode of Ar-MCO.
資源タイプ	学術雑誌論文
出版タイプ	Accepted Manuscript
PISSN	0009-2614
関連情報 (isVersionOf)	出版社版DOI https://doi.org/10.1016/j.cplett.2009.11.023