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Separation of energies of the direct (through-space) and indirect (through-bridge ) interactions in SCF LCAO MO theory
Journal
International Journal of Quantum Chemistry
Author
Nalewajski Roman
Volume
113
Number
6
Pages
766-770
ISSN
0020-7608
eISSN
1097-461X
Language
English
Journal language
English
Abstract in English
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.
Affiliation
Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego
Scopus© citations
9
| 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.affiliation | Wydział Chemii : Zakład Chemii Teoretycznej im. K. Gumińskiego | pl |
| dc.contributor.author | Nalewajski, Roman - 130874 | pl |
| dc.date.accessioned | 2015-06-22T13:57:33Z | |
| dc.date.available | 2015-06-22T13:57:33Z | |
| dc.date.issued | 2013 | pl |
| dc.description.number | 6 | pl |
| dc.description.physical | 766-770 | pl |
| dc.description.volume | 113 | pl |
| dc.identifier.doi | 10.1002/qua.24070 | pl |
| dc.identifier.eissn | 1097-461X | pl |
| dc.identifier.issn | 0020-7608 | pl |
| dc.identifier.uri | http://ruj.uj.edu.pl/xmlui/handle/item/9993 | |
| dc.language | eng | pl |
| dc.language.container | eng | pl |
| dc.rights.licence | Bez licencji otwartego dostępu | |
| dc.subtype | Article | pl |
| dc.title | Separation of energies of the direct (through-space) and indirect (through-bridge ) interactions in SCF LCAO MO theory | pl |
| dc.title.journal | International Journal of Quantum Chemistry | pl |
| dc.type | JournalArticle | pl |
| dspace.entity.type | Publication |
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 otwartego dostępu 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 Affiliations
Wydział Chemii
Nalewajski, Roman
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