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

2013
journal article
article
9
dc.abstract.enWithin 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.affiliationWydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiegopl
dc.contributor.authorNalewajski, Roman - 130874 pl
dc.date.accessioned2015-06-22T13:57:33Z
dc.date.available2015-06-22T13:57:33Z
dc.date.issued2013pl
dc.description.number6pl
dc.description.physical766-770pl
dc.description.volume113pl
dc.identifier.doi10.1002/qua.24070pl
dc.identifier.eissn1097-461Xpl
dc.identifier.issn0020-7608pl
dc.identifier.urihttp://ruj.uj.edu.pl/xmlui/handle/item/9993
dc.languageengpl
dc.language.containerengpl
dc.rights.licencebez licencji
dc.subtypeArticlepl
dc.titleSeparation of energies of the direct (through-space) and indirect (through-bridge ) interactions in SCF LCAO MO theorypl
dc.title.journalInternational Journal of Quantum Chemistrypl
dc.typeJournalArticlepl
dspace.entity.typePublication
dc.abstract.enpl
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.
dc.affiliationpl
Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego
dc.contributor.authorpl
Nalewajski, Roman - 130874
dc.date.accessioned
2015-06-22T13:57:33Z
dc.date.available
2015-06-22T13:57:33Z
dc.date.issuedpl
2013
dc.description.numberpl
6
dc.description.physicalpl
766-770
dc.description.volumepl
113
dc.identifier.doipl
10.1002/qua.24070
dc.identifier.eissnpl
1097-461X
dc.identifier.issnpl
0020-7608
dc.identifier.uri
http://ruj.uj.edu.pl/xmlui/handle/item/9993
dc.languagepl
eng
dc.language.containerpl
eng
dc.rights.licence
bez licencji
dc.subtypepl
Article
dc.titlepl
Separation of energies of the direct (through-space) and indirect (through-bridge ) interactions in SCF LCAO MO theory
dc.title.journalpl
International Journal of Quantum Chemistry
dc.typepl
JournalArticle
dspace.entity.type
Publication
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