The low-lying electronic states of YO2− and YO2: A computational study

Autor:	Yung-Ching Chou
Rok vydání:	2021
Předmět:	Chemistry Excitation spectra General Physics and Astronomy Electron State (functional analysis) Physical and Theoretical Chemistry Atomic physics Adiabatic process Spectral line Electronic states
Zdroj:	Chemical Physics. 551:111348
ISSN:	0301-0104
DOI:	10.1016/j.chemphys.2021.111348
Popis:	The low-lying electronic states of YO2− and YO2 were studied using the SAC-CI theory. The vertical excitation spectra of YO2− and YO2 were calculated. For YO2−, the X1A1 state, five valence-bound singlet–triplet pair states (21A1/13A1, 11A2/13A2, 11B1/13B1, 11B2/13B2, and 21B2/23B2), and one dipole-bound singlet–triplet pair states (1B2(DB)/3B2(DB)) were investigated. For YO2, the X2B2, 12A1/22A', 22A1, 12A2, 12B1/12A“, and 22B2 states were studied. The geometries of these anionic and neutral states were optimized. The adiabatic electron detachment energies from the anionic states to the neutral states can be obtained from these computed results. The vertical electron detachment energies from the X1A1 state of YO2− to the low-lying doublet states of YO2 were calculated and compared with previous experimental photoelectron spectra. Density functional theories (B3LYP, BPW91, and BP86) were also employed to compute the low-lying electronic states of YO2– and YO2 for comparison.
Databáze:	OpenAIRE
Externí odkaz:	https://explore.openaire.eu/search/publication?articleId=doi_________::22e13307a2dd0461b38bdcdf2ec6b415 https://doi.org/10.1016/j.chemphys.2021.111348 Zobrazit plný text záznamu Full Text from ScienceDirect