Dynamics of photoexcited Ba(+) cations in (4)He nanodroplets.
J Chem Phys
; 144(9): 094302, 2016 Mar 07.
Article
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| MEDLINE
| ID: mdl-26957164
ABSTRACT
We present a joint experimental and theoretical study on the desolvation of Ba(+) cations in (4)He nanodroplets excited via the 6p â 6s transition. The experiments reveal an efficient desolvation process yielding mainly bare Ba(+) cations and Ba(+)Hen exciplexes with n = 1 and 2. The speed distributions of the ions are well described by Maxwell-Boltzmann distributions with temperatures ranging from 60 to 178 K depending on the excitation frequency and Ba(+) Hen exciplex size. These results have been analyzed by calculations based on a time-dependent density functional description for the helium droplet combined with classical dynamics for the Ba(+). In agreement with experiment, the calculations reveal the dynamical formation of exciplexes following excitation of the Ba(+) cation. In contrast to experimental observation, the calculations do not reveal desolvation of excited Ba(+) cations or exciplexes, even when relaxation pathways to lower lying states are included.
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MEDLINE
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En
Revista:
J Chem Phys
Año:
2016
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Article
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España