Origin of the minimum in the total energy curve of diamond using the extended Hückel theory
Open Access
- 1 January 1972
- journal article
- Published by EDP Sciences in Journal de Physique
- Vol. 33 (11-12), 1105-1113
- https://doi.org/10.1051/jphys:019720033011-120110500
Abstract
This work is concerned with the application of EHT (extended Hückel Theory) to a diamond crystal. It is first shown in simple cases how overlap integrals can give rise to a repulsive part in the total energy. Approximate forms of this repulsive energy are given in view of their use in more complex systems. Application to diamond is made, giving a simple analytic form for the total energy, which shows that the minimum is mainly due (in EHT) to the repulsive energy provided by the overlap between adjacent bonding orbitalsKeywords
This publication has 5 references indexed in Scilit:
- Linear Combination of Atomic Orbital-Molecular Orbital Treatment of the Deep Defect Level in a Semiconductor: Nitrogen in DiamondPhysical Review Letters, 1970
- On the electronic structure of liquid transitional metalsAdvances in Physics, 1967
- Molecular Orbital Theory for Large Molecules. Approximation of the SCF LCAO Hamiltonian Matrix1Journal of the American Chemical Society, 1966
- An Extended Hückel Theory. I. HydrocarbonsThe Journal of Chemical Physics, 1963
- Tables of Integrals Useful for the Calculations of Molecular Energies. IIIJournal of the Physics Society Japan, 1953