000134948 001__ 134948
000134948 005__ 20240509150148.0
000134948 0247_ $$2doi$$a10.1063/5.0199318
000134948 0248_ $$2sideral$$a138415
000134948 037__ $$aART-2024-138415
000134948 041__ $$aeng
000134948 100__ $$aBarrena-Espés, Daniel
000134948 245__ $$aHow electrons still guard the space: Electron number distribution functions based on QTAIMnELF intersections
000134948 260__ $$c2024
000134948 5060_ $$aAccess copy available to the general public$$fUnrestricted
000134948 5203_ $$aDespite the importance of the one-particle picture provided by the orbital paradigm, a rigorous understanding of the spatial distribution of electrons in molecules is still of paramount importance to chemistry. Considerable progress has been made following the introduction of topological approaches, capable of partitioning space into chemically meaningful regions. They usually provide atomic partitions, for example, through the attraction basins of the electron density in the quantum theory of atoms in molecules (QTAIM) or electron-pair decompositions, as in the case of the electron localization function (ELF). In both cases, the so-called electron distribution functions (EDFs) provide a rich statistical description of the electron distribution in these spatial domains. Here, we take the EDF concept to a new fine-grained limit by calculating EDFs in the QTAIM n ELF intersection domains. As shown in AHn systems based on main group elements, as well as in the CO, NO, and BeO molecules, this approach provides an exquisitely detailed picture of the electron distribution in molecules, allowing for an insightful combination of the distribution of electrons between Lewis entities (such as bonds and lone pairs) and atoms at the same time. Besides mean-field calculations, we also explore the impact of electron correlation through Hartree–Fock (HF), density functional theory (DFT) (B3LYP), and CASSCF calculations.
000134948 536__ $$9info:eu-repo/grantAgreement/ES/MICINN/PID2021-122763NB-I00
000134948 540__ $$9info:eu-repo/semantics/openAccess$$aAll rights reserved$$uhttp://www.europeana.eu/rights/rr-f/
000134948 655_4 $$ainfo:eu-repo/semantics/article$$vinfo:eu-repo/semantics/acceptedVersion
000134948 700__ $$0(orcid)0000-0001-6089-6126$$aMunárriz, Julen$$uUniversidad de Zaragoza
000134948 700__ $$aMartín Pendás, Ángel
000134948 7102_ $$12012$$2755$$aUniversidad de Zaragoza$$bDpto. Química Física$$cÁrea Química Física
000134948 773__ $$g160, 14 (2024), 144106 [17 pp.]$$pJ. chem. phys.$$tJournal of Chemical Physics$$x0021-9606
000134948 8564_ $$s457626$$uhttps://zaguan.unizar.es/record/134948/files/texto_completo.pdf$$yPostprint
000134948 8564_ $$s1510366$$uhttps://zaguan.unizar.es/record/134948/files/texto_completo.jpg?subformat=icon$$xicon$$yPostprint
000134948 909CO $$ooai:zaguan.unizar.es:134948$$particulos$$pdriver
000134948 951__ $$a2024-05-09-13:05:31
000134948 980__ $$aARTICLE