Premium
Separation of energies of the direct (through‐ space ) and indirect (through‐ bridge ) interactions in SCF LCAO MO theory *
Author(s) -
Nalewajski Roman F.
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24070
Subject(s) - linear combination of atomic orbitals , bridge (graph theory) , atomic orbital , computational chemistry , chemistry , space (punctuation) , molecule , complete active space , molecular orbital , atomic physics , electron , quantum mechanics , physics , computer science , organic chemistry , medicine , operating system
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. © 2012 Wiley Periodicals, Inc.