Journal article

Theoretical investigation of the Cs*Hen (n>=3) exciplexes

  • Zbiri, Mohamed Chemistry Department, University of Fribourg, Switzerland
  • Daul, Claude Chemistry Department, University of Fribourg, Switzerland
Published in:
  • Physics Letters A. - 2005, vol. 341(1), p. 170-176
English The X²Σ1/2, A²Π1/2, B²Σ1/2, and A²Π3/2 states of Cs*Hen 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) E₀ for Cs*Hen 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*He6 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(AΠ1/2)He₇. Our first principle calculation suggests that the discovered emission line is most probably due to a decay of Cs(AΠ1/2)He₆.
Faculté des sciences et de médecine
Département de Chimie
  • English
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