Electron- and hole-hopping amplitudes in a diatomic molecule. II. Effect of radial correlations
- 1 August 1993
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 48 (5) , 3340-3348
- https://doi.org/10.1103/physrevb.48.3340
Abstract
We continue our study of electron- and hole-hopping amplitudes in diatomic molecules. Here, we go beyond the Hartree approximation and use two different orbital exponents for the two-electron atom. It is found that the difference in hopping amplitudes between electrons and holes (Δt) is enhanced when the effect of radial correlations is taken into account. A tight-binding model with two orbitals per site is used to represent the results of the first principles calculation and gain insight into the physical origin of the quantity Δt.Keywords
This publication has 13 references indexed in Scilit:
- Electron- and hole-hopping amplitudes in a diatomic moleculePhysical Review B, 1993
- Empirical estimate of Coulomb matrix element of relevance to superconductivityChemical Physics Letters, 1990
- Superconducting state in an oxygen hole metalPhysical Review B, 1989
- Bond-charge repulsion and hole superconductivityPhysica C: Superconductivity and its Applications, 1989
- Interaction Potential between the Ground States of H andPhysical Review B, 1968
- Potential Curves for the X2Σu+ and the Lowest 2Σg+ States of the Helium Molecule IonThe Journal of Chemical Physics, 1967
- Resonant States of H2−The Journal of Chemical Physics, 1967
- Electron correlations in narrow energy bandsProceedings of the Royal Society of London. Series A. Mathematical and Physical Sciences, 1963
- Simple Configuration-Interaction Wave Functions. I. Two-Electron Ions: A Numerical StudyThe Journal of Chemical Physics, 1960
- The Theory and Calculation of Screening ConstantsPhysical Review B, 1930