Anionic microsolvation in helium droplets: OH- (He)N structures from classical and quantum calculations.
Diffusion Monte Carlo calculations are carried out for clusters of OH- (1Sigma+) with N 4He atoms, N varying up to 15, while classical configurations from a genetic algorithm optimization are obtained up to N=20. The overall interaction potential is assembled from ab initio data for the partners using the sum-of-potentials scheme. In contrast with the cationic dopants' behavior, the results indicate a very marked spatial delocalization and quantum features of the solvent adatoms surrounding the anionic impurity, thus making classical calculations of solvent's spatial locations of only limited use. In spite of the generally known repulsive interaction of negative charges in He droplets, the calculations show that this polar molecular anion is solvated by a liquidlike solvent layer, reminiscent of what happens in pure helium droplets.
Coccia
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Department of Chemistry, University of Rome La Sapienza, Piazzale A. Moro 5, 00185 Rome, Italy.
Marinetti
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Bodo
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Gianturco
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