HUSCAP logo Hokkaido Univ. logo

Hokkaido University Collection of Scholarly and Academic Papers >
Graduate School of Science / Faculty of Science >
Peer-reviewed Journal Articles, etc >

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

Files in This Item:
CPL484-4-6_139-143.pdf256.57 kBPDFView/Open
Please use this identifier to cite or link to this item:

Title: Theoretical study of Ar-MCO (M = Pd, Pt)
Authors: Taketsugu, Yuriko Browse this author
Noro, Takeshi Browse this author
Taketsugu, Tetsuya Browse this author →KAKEN DB
Issue Date: 7-Jan-2010
Publisher: Elsevier B.V.
Journal Title: Chemical Physics Letters
Volume: 484
Issue: 4-6
Start Page: 139
End Page: 143
Publisher DOI: 10.1016/j.cplett.2009.11.023
Abstract: 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.
Type: article (author version)
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

Export metadata:

OAI-PMH ( junii2 , jpcoar_1.0 )

MathJax is now OFF:


 - Hokkaido University