Throughout the article the symbols A, A, and A denote a scalar quantity, row vector, and the square/rectangular matrix, respectively.
Separation of energies of the direct (through-space) and indirect (through-bridge) interactions in SCF LCAO MO theory*
Article first published online: 13 APR 2012
Copyright © 2012 Wiley Periodicals, Inc.
International Journal of Quantum Chemistry
Special Issue: 14th International Density Functional Theory Conference
Volume 113, Issue 6, pages 766–770, 15 March 2013
How to Cite
Nalewajski, R. F. (2013), Separation of energies of the direct (through-space) and indirect (through-bridge) interactions in SCF LCAO MO theory. Int. J. Quantum Chem., 113: 766–770. doi: 10.1002/qua.24070
- Issue published online: 6 FEB 2013
- Article first published online: 13 APR 2012
- Manuscript Accepted: 29 JAN 2012
- Manuscript Revised: 15 JAN 2012
- Manuscript Received: 12 DEC 2011
- bonding mechanism;
- chemical bond components;
- direct (through-space) bonding;
- energies of indirect/direct bonds;
- indirect (through-bridge) interaction;
- three-orbital model
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.