|
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)
| 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) |
| URI: | http://hdl.handle.net/2115/42517 |
| 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
|
