Theoretical study on photoexcitation dynamics of the K atom attached to helium clusters and the solvation structures of K*Hen exciplexes

摘要: The dynamics of the K atom attached to 300-atom helium cluster upon photoexcitation has been studied theoretically based on quantum molecular method. With use a hybrid method between time-dependent and semiclassical path integral centroid dynamics, calculation includes electronic state mixing for K(2P) states as well motions atoms. It was found from calculated trajectories that mostly desorbs by itself surface without depending types initial excited states. also K*He exciplex can be formed only minor product, following excitation Π-type alone. Helium solvation structures K*Hen exciplexes were investigated simulations. result implies stable up n = 6 lowest until first shell around 4p orbital K* is completed. Meanwhile, it two atoms bound second state.