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H e 2 @ C 60 : Thoughts of the concept of a molecule and of the concept of a bond in quantum chemistry
Author(s) -
Kryachko Eugene S.,
Nikolaienko Tymofii Yu.
Publication year - 2015
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24916
Subject(s) - van der waals force , chemistry , quantum chemistry , palette (painting) , molecule , computational chemistry , triple bond , quantum chemical , chemical bond , atoms in molecules , chemical physics , nanotechnology , double bond , organic chemistry , materials science , computer science , supramolecular chemistry , operating system
We present a broad palette of discussions of the concepts of a molecule and a chemical bond that always lay down behind all computational modeling in quantum chemistry and of the endohedral fullerene He 2 @C 60 in particular. For this purpose, we offer the definition of quantum chemistry as composed of three ingredients. Each of them is illustrated by its particular concept, either that of a molecule or a bond. The third, computational ingredient is tackled to resolve the bonding manifold of He 2 @C 60 and to demonstrate that van‐der‐Waals binding of HeHe is converted within He 2 @C 60 into a stronger bond due to that C 60 acts as an electronic buffer and [He 2 ] moiety mimics a fractionally chargedHe 2 δ +. Experimental fingerprints of He 2 @C 60 are computed. © 2015 Wiley Periodicals, Inc.