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Estimations of energy of noncovalent bonding from integrals over interatomic zero‐flux surfaces: Correlation trends and beyond
Author(s) -
Romanova Anna,
Lyssenko Konstantin,
Ananyev Ivan
Publication year - 2018
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.25235
Subject(s) - virial theorem , non covalent interactions , chemistry , atoms in molecules , electron , atomic physics , molecule , statistical physics , computational chemistry , physics , quantum mechanics , hydrogen bond , galaxy
Bonding energies of 50 associates composed by neutral molecules (atoms) and bounded by various weak noncovalent interactions are calculated within the DFT framework using the PBE0/aug‐cc‐pVTZ combination. The electronic virial and electron density values at bond critical points together with their integrals over interatomic surfaces are tested to check their ability to estimate bonding energies. Two correlations schemes dealing with integrals over interatomic surface are suggested to estimate bonding energy of any noncovalent interaction. The physical meaning of explored and several known correlations is discussed. Methods to estimate interatomic surface integrals of electronic virial and electron density are proposed. © 2018 Wiley Periodicals, Inc.