Ab initio calculation of transition dipole moments for transitions between valence states in oxygen molecules |
| |
| Authors: | B. F. Minaev L. G. Telyatnik |
| |
| Affiliation: | (1) Cherkassy Institute of Engineering and Technology, Cherkassy, 18006, Ukraine;(2) Charkassy State University, Cherkassy, 18000, Ukraine |
| |
| Abstract: | Results of ab initio calculations of potential-energy curves for 20 singlet and 20 triplet valence states of oxygen with configuration interaction taken into account in the 6-31G basis are presented. Transition dipole moments of triplet-triplet (13Πg ← B 3Σ u ? , 13Πg ← A 3Σ u + , 13Πg ← A′ 3Δu, B 3Σ u ? ← X 3Σ g ? , 23Πu ← 13Π g, 23Σ g ? ← B 3Σ u ? , 13Πu ← X 3Σ g ? , 23Πu ← X 3Σ g ? , 23Π g ← A′3Δu, 33Πg ← A′ 3Δ u, 23Δu ← 23Πg, 33Πg ← B 3Σ u ? , and 23Πg ← A 3Σ u + ) and singlet-singlet (21Σ g + ← 21Πu, 21Πu ← 11Π g, 1Πu ← 21Δg, 11Πg ← c 1Σ u ? , 1Πu ← b 1Σ g + , 11Δ u ← a 1Δg, 21Πu ← a 1Δg, 21Δg ← 11Δu, 1Π u ← a 1Δ g, 11Πu ← b 1Σ g + , 21Πg ← 11Πu, 21Π g ← c 1Σ u ? , 11Δ u ← 11Π g, f′Σ u + ← b 1Σ g + , 21Σ g + ← f ′1Σ u + , 31Πg ← 11Δu) radiative transitions are calculated as functions of internuclear separation. The possibility of observing these transitions under experimental conditions is discussed. |
| |
| Keywords: | |
| 本文献已被 SpringerLink 等数据库收录！ |
|
