Chemical bond analysis for the entire periodic table: energy decomposition and natural orbitals for chemical valence in the four-component relativistic framework-Reference-Cited by-同舟云学术

Chemical bond analysis for the entire periodic table: energy decomposition and natural orbitals for chemical valence in the four-component relativistic framework

Published:2023-08-17 Issue: Volume: Page:
ISSN:0026-8976
Container-title:Molecular Physics
language:en
Short-container-title:Molecular Physics

Author:

Sorbelli Diego¹²,Belanzoni Paola¹³,Storchi Loriano⁴,Bizzarri Olivia³,Bizzarri Beatrice¹³,Mosconi Edoardo³,Belpassi Leonardo³^ORCID

Affiliation:

1. Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Perugia, Italia

2. Present address: Pritzker School of Molecular Engineering, University of Chicago, Chicago, IL, USA

3. Istituto di Scienze e Tecnologie Chimiche ‘Giulio Natta’ (SCITEC-CNR), Consiglio Nazionale delle Ricerche c/o Dipartimento di Chimica, Biologia e Biotecnologie, Università degli Studi di Perugia, Perugia, Italia

4. Dipartimento di Farmacia, Università degli Studi ‘G. D'Annunzio’, Chieti, Italia

Funder

European Union-Next-Generation-UE-PNRR, Missione 4 Componente 2 Investimento 1.4.

the European Union – NextGenerationEU under the Italian Ministry of University and Research

Publisher

Informa UK Limited

Subject

Physical and Theoretical Chemistry,Condensed Matter Physics,Molecular Biology,Biophysics

Link

https://www.tandfonline.com/doi/pdf/10.1080/00268976.2023.2245061

Reference106 articles.

1. Energy decomposition analysis of intermolecular interactions using a block-localized wave function approach

2. International Journal of Quantum Chemistry

3. On the calculation of bonding energies by the Hartree Fock Slater method

4. Nonclassical double bonds in ethylene analogs: influence of Pauli repulsion on trans bending and .pi.-bond strength. A density functional study

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