Ionic reactions in He nanodroplets: the [LiHHe]+ complex and its possible energy pathways into products from ab initio calculations.
Ab initio calculations at the multiconfiguration self-consistent field level followed by a multireference configuration interaction were carried out along the two possible collinear approaches of the [LiHHe]+ system, while a three-dimensional calculation of the structures of that complex with LiH+ kept at its equilibrium geometry was also completed at the same level of accuracy. The interaction forces of the lowest two electronic states indicate possible reactive behavior, with the first excited potential-energy surface clearly showing a barrierless path to HeH+ product formation. The details of the reactive pathways and their possible bearing on reaction processes, which could occur at the low temperature of a He nanodroplet holding LiH+ as an impurity, are analyzed and discussed.
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Department of Chemistry and Instituto Nazionale di Fisica della Materia, University of Rome La Sapienza, Piazzale A. Moro 5, 00185 Rome, Italy.
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Gianturco
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