화학공학소재연구정보센터
Journal of Physical Chemistry A, Vol.101, No.34, 6054-6062, 1997
Stability and fragmentation of protonated helium dimers from ab initio calculations of their potential energy surfaces
Ab initio calculations are carried out on the helium neutral dimer interacting with a ''foreign'', ionic probe like H+. The most stable structure is found to be with the ionic core symmetrically at the center of the two helium atoms, while a less stable configuration is given by the asymmetric linear system with the ion external to the cluster. The nonlinear, C-2 nu, arrangement is also studied and its fragmentation aspects are examined. The three lowest excited electronic states are also presented, and the possible results from cluster excitation and from the ensuing fragmentation patterns are discussed in detail in terms of the species that are expected to be formed, like HeH+, He-2(+), and He+ from charge-transfer excitations. The study should help to better understand the breakup dynamics of the larger protonated helium clusters that are currently of interest to experiments and theory.