Abstract
The X 2 Σ 1 / 2 , A 2 Π 1 / 2 , B 2 Σ 1 / 2 , and A 2 Π 3 / 2 states of Cs ∗ He n exciplexes, with n = { 3 , … , 9 } , are studied using first principle density functional theory (DFT) formalism combined with the zeroth order regular approximation (ZORA). The zero points energies (ZPEs) E 0 for Cs ∗ He n are calculated at a first step, in order to estimate the stability of the studied exciplexes. Relativistic calculations are carried out including spin–orbit effect (SO), and potential energy surfaces of Cs ∗ He 6 are shown. The electronic distribution shapes of the studied molecules are also discussed, and their emission lines are evaluated and compared to a new discovered experimental emission spectra, which has been recently assigned, using a semi-empirical model, to Cs(A Π 1 / 2 )He 7. Our first principle calculation suggests that the discovered emission line is most probably due to a decay of Cs(A Π 1 / 2 )He 6.
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