All-electron relativistic spin–orbit multireference computation to elucidate the ground state of CeH. Issue 46 (23rd November 2020)

• Record Type: Journal Article
• Authors: Kondo, Yusuke; Goto, Yuri; Kobayashi, Masato; Akama, Tomoko; Noro, Takeshi; Taketsugu, Tetsuya
• Is Part Of: Physical chemistry chemical physics. Volume 22:Issue 46(2020)
• Page Start: 27157
• Page End: 27162
• Publication Date: 2020-11-23
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d0cp05070a
• Languages: English
• ISSNs: 1463-9076

Abstract

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. 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 (5dσ -H1s ) 2 6s 1 configuration ( Ω = 3.5). The first excited state ( Ω = 2.5) shows a doublet dominant of 4f 1 (5dσ -H1s ) 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.