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Updated: Feb 11, 2026

Surface Renewal: An Advanced Micrometeorological Method for Measuring and Processing Field-Scale Energy Flux Density Data
Published on: December 12, 2013
Estimations of energy of noncovalent bonding from integrals over interatomic zero-flux surfaces: Correlation trends
Anna Romanova1,2, Konstantin Lyssenko1, Ivan Ananyev1,2
1A.N. Nesmeyanov Institute of Organoelement Compounds RAS, Vavilova 28, Moscow, 119991, Russia.
Abstract:
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.
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