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Minimal set of molecule-adapted atomic orbitals from maximum overlap criterion
minimal basis set
atomic orbitals
maximum overlap criterion
partial atomic charges
molecule-intrinsic orbitals
The criterion of maximum overlap with the canonical free-atom orbitals is used to construct a minimal set of molecule-intrinsic orthogonal atomic orbitals that resemble the most their promolecular origins. Partial atomic charges derived from population analysis within representation of such molecule-adopted atomic orbitals are examined on example of first-row hydrides and compared with charges from other methods. The maximum overlap criterion is also utilized to approximate the exact free-atom orbitals obtained from ab initio calculations in any arbitrary basis set and the influence of the resulting fitted canonical atomic orbitals on properties of molecule- adopted atomic orbitals is briefly discussed.
cris.lastimport.scopus | 2024-04-07T13:03:07Z | |
dc.abstract.en | The criterion of maximum overlap with the canonical free-atom orbitals is used to construct a minimal set of molecule-intrinsic orthogonal atomic orbitals that resemble the most their promolecular origins. Partial atomic charges derived from population analysis within representation of such molecule-adopted atomic orbitals are examined on example of first-row hydrides and compared with charges from other methods. The maximum overlap criterion is also utilized to approximate the exact free-atom orbitals obtained from ab initio calculations in any arbitrary basis set and the influence of the resulting fitted canonical atomic orbitals on properties of molecule- adopted atomic orbitals is briefly discussed. | pl |
dc.affiliation | Wydział Chemii : Zakład Metod Obliczeniowych Chemii | pl |
dc.affiliation | Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego | pl |
dc.contributor.author | Szczepanik, Dariusz - 141875 | pl |
dc.contributor.author | Mrozek, Janusz - 130781 | pl |
dc.date.accession | 2019-02-11 | pl |
dc.date.accessioned | 2015-02-17T18:25:19Z | |
dc.date.available | 2015-02-17T18:25:19Z | |
dc.date.issued | 2013 | pl |
dc.date.openaccess | 0 | |
dc.description.accesstime | w momencie opublikowania | |
dc.description.admin | [AB] Mrozek, Janusz [SAP11005372] 50000141 | pl |
dc.description.number | 10 | pl |
dc.description.physical | 2687-2698 | pl |
dc.description.points | 25 | pl |
dc.description.version | ostateczna wersja wydawcy | |
dc.description.volume | 51 | pl |
dc.identifier.doi | 10.1007/s10910-013-0230-z | pl |
dc.identifier.eissn | 1572-8897 | pl |
dc.identifier.issn | 0259-9791 | pl |
dc.identifier.project | ROD UJ / P | pl |
dc.identifier.uri | http://ruj.uj.edu.pl/xmlui/handle/item/3150 | |
dc.identifier.weblink | https://link.springer.com/content/pdf/10.1007%2Fs10910-013-0230-z.pdf | pl |
dc.language | eng | pl |
dc.language.container | eng | pl |
dc.rights | Udzielam licencji. Uznanie autorstwa 4.0 Międzynarodowa | * |
dc.rights.licence | CC-BY | |
dc.rights.uri | http://creativecommons.org/licenses/by/4.0/legalcode.pl | * |
dc.share.type | inne | |
dc.subject.en | minimal basis set | pl |
dc.subject.en | atomic orbitals | pl |
dc.subject.en | maximum overlap criterion | pl |
dc.subject.en | partial atomic charges | pl |
dc.subject.en | molecule-intrinsic orbitals | pl |
dc.subtype | Article | pl |
dc.title | Minimal set of molecule-adapted atomic orbitals from maximum overlap criterion | pl |
dc.title.journal | Journal of Mathematical Chemistry | pl |
dc.type | JournalArticle | pl |
dspace.entity.type | Publication |
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Except as otherwise noted, this item is licensed under the Attribution 4.0 International licence