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 >

All-electron relativistic spin-orbit multireference computation to elucidate the ground state of CeH

Files in This Item:
Phys. Chem. Chem. Phys.22-46_27157-27162.pdf598.76 kBPDFView/Open
Please use this identifier to cite or link to this item:

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)
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