Persistence of atoms in molecules: there is room beyond electron densities
Evidence that the electronic structure of atoms persists in molecules to a much greater extent than has been usually admitted is presented. This is achieved by resorting to N-electron real-space descriptors instead of one- or at most two-particle projections like the electron or exchange-correlation...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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International Union of Crystallography
2024-03-01
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| Series: | IUCrJ |
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| Online Access: | http://scripts.iucr.org/cgi-bin/paper?S2052252524000915 |
| _version_ | 1827325052810428416 |
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| author | María Menéndez-Herrero Ángel Martín Pendás |
| author_facet | María Menéndez-Herrero Ángel Martín Pendás |
| author_sort | María Menéndez-Herrero |
| collection | DOAJ |
| description | Evidence that the electronic structure of atoms persists in molecules to a much greater extent than has been usually admitted is presented. This is achieved by resorting to N-electron real-space descriptors instead of one- or at most two-particle projections like the electron or exchange-correlation densities. Here, the 3N-dimensional maxima of the square of the wavefunction, the so-called Born maxima, are used. Since this technique is relatively unknown to the crystallographic community, a case-based approach is taken, revisiting first the Born maxima of atoms in their ground state and then some of their excited states. It is shown how they survive in molecules and that, beyond any doubt, the distribution of electrons around an atom in a molecule can be recognized as that of its isolated, in many cases excited, counterpart, relating this fact with the concept of energetic promotion. Several other cases that exemplify the applicability of the technique to solve chemical bonding conflicts and to introduce predictability in real-space analyses are also examined. |
| first_indexed | 2024-03-07T14:15:40Z |
| format | Article |
| id | doaj.art-7f29f1e0a8104f4cb66c6c303050ea60 |
| institution | Directory Open Access Journal |
| issn | 2052-2525 |
| language | English |
| last_indexed | 2024-03-07T14:15:40Z |
| publishDate | 2024-03-01 |
| publisher | International Union of Crystallography |
| record_format | Article |
| series | IUCrJ |
| spelling | doaj.art-7f29f1e0a8104f4cb66c6c303050ea602024-03-06T12:41:13ZengInternational Union of CrystallographyIUCrJ2052-25252024-03-0111221022310.1107/S2052252524000915zx5029Persistence of atoms in molecules: there is room beyond electron densitiesMaría Menéndez-Herrero0Ángel Martín Pendás1Dpto. Química Física y Analítica, Universidad de Oviedo, 33006 Oviedo, SpainDpto. Química Física y Analítica, Universidad de Oviedo, 33006 Oviedo, SpainEvidence that the electronic structure of atoms persists in molecules to a much greater extent than has been usually admitted is presented. This is achieved by resorting to N-electron real-space descriptors instead of one- or at most two-particle projections like the electron or exchange-correlation densities. Here, the 3N-dimensional maxima of the square of the wavefunction, the so-called Born maxima, are used. Since this technique is relatively unknown to the crystallographic community, a case-based approach is taken, revisiting first the Born maxima of atoms in their ground state and then some of their excited states. It is shown how they survive in molecules and that, beyond any doubt, the distribution of electrons around an atom in a molecule can be recognized as that of its isolated, in many cases excited, counterpart, relating this fact with the concept of energetic promotion. Several other cases that exemplify the applicability of the technique to solve chemical bonding conflicts and to introduce predictability in real-space analyses are also examined.http://scripts.iucr.org/cgi-bin/paper?S2052252524000915computational modelingdensity functional theorymolecular simulationsenergy minimizationelectron densitiesborn maxima |
| spellingShingle | María Menéndez-Herrero Ángel Martín Pendás Persistence of atoms in molecules: there is room beyond electron densities IUCrJ computational modeling density functional theory molecular simulations energy minimization electron densities born maxima |
| title | Persistence of atoms in molecules: there is room beyond electron densities |
| title_full | Persistence of atoms in molecules: there is room beyond electron densities |
| title_fullStr | Persistence of atoms in molecules: there is room beyond electron densities |
| title_full_unstemmed | Persistence of atoms in molecules: there is room beyond electron densities |
| title_short | Persistence of atoms in molecules: there is room beyond electron densities |
| title_sort | persistence of atoms in molecules there is room beyond electron densities |
| topic | computational modeling density functional theory molecular simulations energy minimization electron densities born maxima |
| url | http://scripts.iucr.org/cgi-bin/paper?S2052252524000915 |
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