We studied the nature of the interaction of the weakly bound BeHe adduct by means of an integrated theoretical approach based on high-level quantum chemical calculations for the characterization of the potential energy surfaces and charge displaced upon adduct formation, together with the development of a semi-empirical analytical formulation of the interaction potential. Our results show that Be is able to form a stable adduct with He when the Be(1D) (1s2 2s2!1s2 2s0 2p2) excited state is involved, with a binding energy of as much as 10.2 kcal/mol, an astonishingly large value for He in neutral systems. The analysis of the leading interaction components in the Be*He adduct proves the relevance of the charge transfer to the overall stability, which contributes to decreasing the intermolecular distance, thus strengthening the induction-energy component.

Modelling Charge Transfer in Weak Chemical Bonds: Insights from the Chemistry of Helium

Nunzi, Francesca;Cesario, Diego;Pirani, Fernando;Tarantelli, Francesco
2018

Abstract

We studied the nature of the interaction of the weakly bound BeHe adduct by means of an integrated theoretical approach based on high-level quantum chemical calculations for the characterization of the potential energy surfaces and charge displaced upon adduct formation, together with the development of a semi-empirical analytical formulation of the interaction potential. Our results show that Be is able to form a stable adduct with He when the Be(1D) (1s2 2s2!1s2 2s0 2p2) excited state is involved, with a binding energy of as much as 10.2 kcal/mol, an astonishingly large value for He in neutral systems. The analysis of the leading interaction components in the Be*He adduct proves the relevance of the charge transfer to the overall stability, which contributes to decreasing the intermolecular distance, thus strengthening the induction-energy component.
2018
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11391/1435443
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