open access

https://hdl.handle.net/2115/83514

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

英語

2020-12-14

Royal Society of Chemistry

Physical chemistry chemical physics

22(46)

27157-27162

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.

学術雑誌論文

Accepted Manuscript

1463-9076