Electron density-based protocol to recover the interacting quantum atoms components of intermolecular binding energy

Author:

Anisimov Aleksei A.12ORCID,Ananyev Ivan V.3ORCID

Affiliation:

1. A.N. Nesmeyanov Institute of Organoelement Compounds, Russian Academy of Sciences 1 , Vavilova Str. 28, GSP-1, Moscow 119334, Russian Federation

2. National Research University Higher School of Economics 2 , Myasnitskaya Str. 20, Moscow 101000, Russian Federation

3. N.S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences 3 , GSP-1, Leninsky prospect 31, Moscow 119991, Russian Federation

Abstract

A new approach for obtaining interacting quantum atoms-defined components of binding energy of intermolecular interactions, which bypasses the use of standard six-dimensional integrals and two-particle reduced density matrix (2-RDM) reconstruction, is proposed. To examine this approach, three datasets calculated within the density functional theory framework using the def2-TZVP basis have been explored. The first two, containing 53 weakly bound bimolecular associates and 13 molecular clusters taken from the crystal, were used in protocol refinement, and the third one containing other 20 bimolecular and three cluster systems served as a validation reference. In addition, to verify the performance of the proposed approach on an exact 2-RDM, calculations within the coupled cluster formalism were performed for part of the first set systems using the cc-pVTZ basis set. The process of optimization of the proposed parametric model is considered, and the role of various energy contributions in the formation of non-covalent interactions is discussed with regard to the obtained trends.

Funder

Russian Science Foundation

Publisher

AIP Publishing

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

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