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Separation of energies of the direct (through-space) and indirect (through-bridge ) interactions in SCF LCAO MO theory

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Separation of energies of the direct (through-space) and indirect (through-bridge ) interactions in SCF LCAO MO theory

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dc.contributor.author Nalewajski, Roman [SAP11006579] pl
dc.date.accessioned 2015-06-22T13:57:33Z
dc.date.available 2015-06-22T13:57:33Z
dc.date.issued 2013 pl
dc.identifier.issn 0020-7608 pl
dc.identifier.uri http://ruj.uj.edu.pl/xmlui/handle/item/9993
dc.language eng pl
dc.title Separation of energies of the direct (through-space) and indirect (through-bridge ) interactions in SCF LCAO MO theory pl
dc.type JournalArticle pl
dc.description.physical 766-770 pl
dc.abstract.en Within the standard SCF LCAO MO theory the electronic energy is partitioned into components associated with pairs of atomic orbitals and contributions due to the direct (through-space) and indirect (through-bridge) chemical bonds in molecules are identified. Conditions for the overall bonding effect of the implicit bridge interactions are qualitatively examined using the simplest case of the three-orbital model and possible extensions including electron correlation are briefly commented upon. pl
dc.description.volume 113 pl
dc.description.number 6 pl
dc.identifier.doi 10.1002/qua.24070 pl
dc.identifier.eissn 1097-461X pl
dc.title.journal International Journal of Quantum Chemistry pl
dc.language.container eng pl
dc.affiliation Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego pl
dc.subtype Article pl
dc.rights.original bez licencji pl
.pointsMNiSW [2013 A]: 20


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