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Electron transfer mediated decay in HeLi2 cluster: Potential energy surfaces and decay widths
Ist Teil von
The Journal of chemical physics, 2019-04, Vol.150 (16), p.164309-164309
Ort / Verlag
Melville: American Institute of Physics
Erscheinungsjahr
2019
Quelle
American Institute of Physics
Beschreibungen/Notizen
Electron transfer mediated decay (ETMD) is a process responsible for double ionization of dopants in He droplets. It is initiated by producing He+ in the droplet, which is neutralized by ETMD, and has been shown to strongly enhance the dopant’s double ionization cross section. The efficiency of ETMD, the spectra of emitted secondary electrons, and the character of the ionic products depend on the nuclear dynamics during the decay. To date, there has been no theoretical investigation of multimode dynamics which accompanies ETMD, which could help to understand such dynamics in a He droplet. In this article, we consider the He–Li2 cluster where an ab initio examination of multimode dynamics during the electronic decay is feasible. Moreover, this cluster can serve as a minimal model for Li2 adsorbed on the droplet’s surface—a system where ETMD can be observed experimentally. In He droplets, Li2 can be formed in both the ground X1Σg+ and the first excited a3Σu+ states. In this article, we present ab initio potential energy surfaces of the electronic states of the He–Li2 cluster involved in ETMD, as well as the respective decay widths. We show that the structure of these surfaces and expected nuclear dynamics strongly depend on the electronic state of Li2. Thus, the overall decay rate and the appearance of the observable electron spectra will be dictated by the electronic structure of the dopant.