Density-Functional Study of the Structure of Photoexcited Lithium-Doped Neon Clusters
We study the rearrangement of a cluster of neon atoms as a consequence of the photoexitation of an impurity (a lithium atom) to its first state of Rydberg, Li (3s-2s). The distribution of neon particles is calculated using the density functional theory for quantum liquids, while introducing a description of the correlation effects based on the London formula for quantum rigid particles. An algorithm was implemented to solve the Schr¨odinger equation in a self-consistent way, using a damped iteration scheme. The possibility of formation of the structure known as scolium in this system is discussed.
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