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Ab initio MRCI study on potential energy curves for a single Cl loss from the palladium tetrachloride anion PdCl42-
https://repo.qst.go.jp/records/79463
https://repo.qst.go.jp/records/7946356c581e9-6527-4240-b606-1cbdb485f2de
| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2020-03-05 | |||||
| タイトル | ||||||
| タイトル | Ab initio MRCI study on potential energy curves for a single Cl loss from the palladium tetrachloride anion PdCl42- | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||
| 資源タイプ | journal article | |||||
| アクセス権 | ||||||
| アクセス権 | metadata only access | |||||
| アクセス権URI | http://purl.org/coar/access_right/c_14cb | |||||
| 著者 |
Kurosaki, Yuzuru
× Kurosaki, Yuzuru× Nakanishi, Ryuzo× Saeki, Morihisa× Oba, Hironori× Yuzuru, Kurosaki× Ryuzo, Nakanishi× Morihisa, Saeki× Hironori, Oba |
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| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | We theoretically investigate a single Cl loss from the PdCl42- anion, which is a candidate for key processes in the laser-induced particle formation of Pd in aqueous/EtOH solution proposed recently by Saeki et al. (M. Saeki et al., J. Phys. Chem. C 123 (2019) 817). We calculate low-lying potential energy curves (PECs) of PdCl42- as a function of a Pd-Cl bond length with the MRCI method. It is found that PdCl42- is excited to a 1Eu state by UV irradiation, followed by a Pd-Cl bond elongation on the repulsive 21A1 and/or 21B1 PECs, leading adiabatically to the Cl- formation. | |||||
| 書誌情報 |
Chemical Physics Letters 巻 746, p. 137288, 発行日 2020-05 |
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| 出版者 | ||||||
| 出版者 | Elsevier | |||||
| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 0009-2614 | |||||
| DOI | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | 10.1016/j.cplett.2020.137288 | |||||
| 関連サイト | ||||||
| 識別子タイプ | URI | |||||
| 関連識別子 | https://www.sciencedirect.com/science/article/abs/pii/S0009261420302037 | |||||
