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The Chemical Bond as a Manifestation of Quantum Mechanical Interference: Theory and Applications of the Interference Energy Analysis Using SCGVB Wave Functions

Cardozo, Thiago M. and Oliveira De Sousa, David W. and Fantuzzi, Felipe and Nascimento, Marco A. C. (2024) The Chemical Bond as a Manifestation of Quantum Mechanical Interference: Theory and Applications of the Interference Energy Analysis Using SCGVB Wave Functions. In: Shaik, Sason and Hiberty, Philippe C., eds. Comprehensive Computational Chemistry. Elsevier, Amsterdam, Netherlands, pp. 552-588. ISBN 978-0-12-409547-2. (doi:10.1016/B978-0-12-821978-2.00027-1) (Access to this publication is currently restricted. You may be able to access a copy if URLs are provided) (KAR id:98588)

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Abstract

The Interference Energy Analysis (IEA), based on the Generalized Product Function Energy Partitioning method (GPF-EP), is presented and applied to a variety of molecules exhibiting distinct chemical bond patterns: 2c–1e, 2c–2e, 3c–2e bonds. This method makes use of an Independent Particle Model (IPM) and of Spin-Coupled Generalized Valence Bond (SCGVB) wavefunctions to obtain the atomic-like orbitals. The analysis of the chemical bonds using the GPF-EP approach has shown that quantum interference is the effect responsible for the formation of all types of bonds considered, irrespective of the number of centers or of electrons involved in the bond and of the nature of the atoms. Therefore, quantum interference provides a solid framework to unify the concept of chemical bond. From the quantum interference perspective, the minimum requirement for a chemical bond to be formed is one electron and two interfering one-electron states belonging to different atoms. Furthermore, the traditional way of classifying the type of bond based on the difference of electronegativity of the atoms (Δχ), as covalent (Δχ ≈ 0), polar (Δχ small) and ionic (Δχ ≥ 1.9), obscures the fact that all bonds result from the same quantum effect.

Item Type: Book section
DOI/Identification number: 10.1016/B978-0-12-821978-2.00027-1
Divisions: Divisions > Division of Natural Sciences > Chemistry and Forensics
Funders: National Council for Scientific and Technological Development (https://ror.org/03swz6y49)
Coordenação de Aperfeicoamento de Pessoal de Nível Superior (https://ror.org/00x0ma614)
Depositing User: Felipe Fantuzzi
Date Deposited: 01 Dec 2022 01:19 UTC
Last Modified: 02 Feb 2024 04:38 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/98588 (The current URI for this page, for reference purposes)

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