Croatica Chemica Acta, Vol. 57 No. 5, 1984.
Pregledni rad
The Representation of the Chemical Bond in Quantum Chemical Calculations
Peter R. Surjan
; CHINOIN Research Centre, H-1325 Budapest P. 0. Box 110., Hungary
Sažetak
The mathematical representation of chemical bonds in molecules
is discussed. The molecule is viewed as a system of weakly
interacting chemical bonds. The intrabond problems and the
averaged electrostatic interbond interactions are handled at the .
zeroth order, while the small interbond delocalization and dispersion
effects are taken into account on the basis of the perturbation
theory. A special diagrammatic technique is applied for
obtaining delocalization corrections for strictly localized orbitals.
A general second quantized theory is discussed in which the chemical
bonds are identified with two-electron local bond structures
characterized by composite-particle creation operators showing
Bose-type commutation rules. This approach accounts for intrabond
correlation already at the zeroth order.
Ključne riječi
Hrčak ID:
194058
URI
Datum izdavanja:
14.1.1985.
Posjeta: 486 *