2024-03-29T07:43:01Zhttps://eprints.lib.hokudai.ac.jp/dspace-oai/requestoai:eprints.lib.hokudai.ac.jp:2115/425172022-11-17T02:08:08Zhdl_2115_20039hdl_2115_116Theoretical study of Ar-MCO (M = Pd, Pt)Taketsugu, YurikoNoro, Takeshi1000090280932Taketsugu, Tetsuyaopen access431Ab 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.Elsevier B.V.2010-01-07engjournal articleAMhttp://hdl.handle.net/2115/42517https://doi.org/10.1016/j.cplett.2009.11.0230009-2614Chemical Physics Letters4844-6139143https://eprints.lib.hokudai.ac.jp/dspace/bitstream/2115/42517/1/CPL484-4-6_139-143.pdfapplication/pdf256.57 KB2010-01-07