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Modelling Charge Transfer in Weak Chemical Bonds: Insights from the Chemistry of Helium
Author(s) -
Nunzi Francesca,
Cesario Diego,
Pirani Fernando,
Belpassi Leonardo,
Tarantelli Francesco
Publication year - 2018
Publication title -
chemphyschem
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.016
H-Index - 140
eISSN - 1439-7641
pISSN - 1439-4235
DOI - 10.1002/cphc.201800051
Subject(s) - adduct , chemistry , excited state , charge (physics) , chemical physics , intermolecular force , quantum chemistry , quantum chemical , computational chemistry , helium , molecule , atomic physics , organic chemistry , physics , quantum mechanics , supramolecular chemistry
We studied the nature of the interaction of the weakly bound Be−He 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( 1 D) ( 1s 2 2s 2 → 1s 2 2s 0 2p 2 ) 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.