The Quantum Interference Energy Analysis: A Tutorial Introduction

Cardozo, Thiago M. and de Sousa, David W. O. and Fantuzzi, Felipe and Nascimento, Marco A. C. (2024) The Quantum Interference Energy Analysis: A Tutorial Introduction. In: Shaik, Sason and Hiberty, Philippe C., eds. Comprehensive Computational Chemistry. 1. Elsevier, Amsterdam, Netherlands, pp. 589-604. ISBN 978-0-12-409547-2. (doi:10.1016/B978-0-12-821978-2.00032-5) (Access to this publication is currently restricted. You may be able to access a copy if URLs are provided) (KAR id:98589)

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Official URL: https://doi.org/10.1016/B978-0-12-821978-2.00032-5

Abstract

In this chapter, a tutorial on the Interference Energy Analysis method is presented. Details on the input construction and interpretation of the results are shown. The examples cover the energy partitioning of the N2 molecule considering different group splitting schemes, the role of quantum interference and quasi-classical effects on the ground-state potential energy curve of the OH radical, and the analysis of the π orbitals of the s-trans-1,3-butadiene molecule.

Item Type:	Book section
DOI/Identification number:	10.1016/B978-0-12-821978-2.00032-5
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 01:25 UTC
Last Modified:	05 Nov 2024 13:03 UTC
Resource URI:	https://kar.kent.ac.uk/id/eprint/98589 (The current URI for this page, for reference purposes)

University of Kent Author Information

Fantuzzi, Felipe.

Creator's ORCID:	https://orcid.org/0000-0002-8200-8262
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