| Autor: |
Yung-Ching Chou |
| Předmět: |
|
| Zdroj: |
Molecular Physics; 11/15/2022, Vol. 120 Issue 22, p1-9, 9p |
| Abstrakt: |
Vanadium tetraoxide (VO4) has several isomers, and VO2(η²-O2) is the most stable one. The low-lying doublet states of VO2(η²-O2) and low-lying singlet states of VO2(η²-O2)− were studied using the SACCI theory. The electron detachment energies from the ground electronic state of VO2(η²-O2)− to the low-lying doublet states of VO2(η²-O2) were obtained. These electron detachment energies can be compared with the previous experimental photoelectron spectrum of VO4−, and possible candidate states for the unassigned bands were found. The ground electronic states of VO2(η²-O2)/VO2(η²-O2)− and seven doublet excited states of VO2(η²-O2) were optimised. The vertical excitation spectra of VO2(η²-O2) and VO2(η²-O2)− were calculated. The lowest doublet/quartet states of VO4 and lowest singlet/triplet states of VO4– were also computed at the BP86/aug-cc-pVTZ level. [ABSTRACT FROM AUTHOR] |
| Databáze: |
Complementary Index |
| Externí odkaz: |
|
