Ab initio configuration interaction study of the X3ϵ−, a1Δ and b1ϵ+ states of so and S2
1981; Elsevier BV; Volume: 81; Issue: 3 Linguagem: Inglês
10.1016/0009-2614(81)85641-2
ISSN1873-4448
AutoresGiannoula Theodorakopoulos, Sigrid D. Peyerimhoff, Robert J. Buenker,
Tópico(s)Atmospheric Ozone and Climate
ResumoLarge sclae configuration interaction calculations with AO basis sets including f-type species are employed to study the properties of the three π2 states, X3ϵ−, a 1Δ and b1ϵ+ of S2 and SO. The calculations confirm the b1ϵ+ − X3ϵ− transition energy of SO as well as the measured T0 results of Barnes et al. for the b1ϵg+−X3ϵg− transitions in S2 and SO respectively, but suggest that their measured ag−X3ϵg− band in S2 corresponds to a transition to a vibrationally excited state.
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