Modelling interactions of cationic dimers in He droplets: microsolvation trends in HenK2+ clusters.

Physical Chemistry Chemical Physics : PCCP
Nissrin AlharzaliRita Prosmiti

Abstract

We report the results of a detailed theoretical investigation of small K2+-doped He clusters. The structural characteristics and stabilities of such cations are determined from ab initio electronic structure calculations at the MRCI+Q level of theory. The underlying interactions show a multireference character and such effects are analyzed. The interaction potentials are constructed employing an interpolation technique within the inverse problem theory method, while the nuclear quantum effects are computed for the trimers, their spatial arrangements are discussed, and information was extracted on the orientational anisotropy of the forces. We found that energetically the most stable conformer corresponds to linear arrangements that are taking place under large amplitude vibrations, with high zero-point energy. We have further looked into the behavior of higher-order species with various He atoms surrounding the cationic dopant. By using a sum of potentials approach and an evolutionary programming method, we analyzed the structural stability of clusters with up to six He atoms in comparison with interactions energies obtained from MRCI+Q quantum chemistry computations. Structures containing Hen motifs that characterize pure rare...Continue Reading

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