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All-electron relativistic spin-orbit multireference computation to elucidate the ground state of CeH
| Title: | All-electron relativistic spin-orbit multireference computation to elucidate the ground state of CeH |
| Authors: | Kondo, Yusuke Browse this author | | Goto, Yuri Browse this author | | Kobayashi, Masato Browse this author | | Akama, Tomoko Browse this author | | Noro, Takeshi Browse this author | | Taketsugu, Tetsuya Browse this author →KAKEN DB |
| Issue Date: | 14-Dec-2020 |
| Publisher: | Royal Society of Chemistry |
| Journal Title: | Physical chemistry chemical physics |
| Volume: | 22 |
| Issue: | 46 |
| Start Page: | 27157 |
| End Page: | 27162 |
| Publisher DOI: | 10.1039/d0cp05070a |
| Abstract: | The all-electron relativistic spin-orbit multiconfiguration/multireference computations with the Sapporo basis sets were carried out to elucidate the characters of the low-lying quasi-degenerate electronic states for the CeH diatomic molecule. The present computations predict the ground state of CeH to be a pure quartet state of 4f(1)5d(1)(5d(sigma)-H-1s)(2)6s(1) configuration (omega = 3.5). The first excited state (omega = 2.5) shows a doublet dominant of 4f(1)(5d(sigma)-H-1s)(2)6s(2) configuration at a short bond length while it changes to a quartet dominant at a long bond length. The Ce-H stretching fundamental frequency was calculated to be 1345 cm(-1) in the ground state, which is in good agreement with the experimental value, 1271 cm(-1), measured by a matrix-isolation technique. |
| Type: | article (author version) |
| URI: | http://hdl.handle.net/2115/83514 |
| 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)
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Submitter: 武次 徹也
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