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

Bibliographic description

punktacja MEiN [2013 A]: 20

title:	Separation of energies of the direct (through-space) and indirect (through-bridge ) interactions in SCF LCAO MO theory
author:	Nalewajski Roman
journal title:	International Journal of Quantum Chemistry
volume:	113
issue:	6
date of publication :	2013
pages:	766-770
ISSN:	0020-7608
eISSN:	1097-461X
DOI:	10.1002/qua.24070
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
type:	journal article
subtype:	academic paper

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