Calculations of the electronic structure of disordered transition metal dihydrides
โ Scribed by D.A. Papaconstantopoulos; P.M. Laufer
- Book ID
- 116016319
- Publisher
- Elsevier Science
- Year
- 1987
- Weight
- 483 KB
- Volume
- 130
- Category
- Article
- ISSN
- 0022-5088
No coin nor oath required. For personal study only.
๐ SIMILAR VOLUMES
The equation of motion method is very well suited for studying the electronic density of states of disordered systems, especially those described by a tight binding Hamiltonian. The Hamiltonian problem is solved in direct space, hence the method can be applied to the systems with high substitutional
Calculations of binding energies and optimum geometries of compounds of the series M(H,O) + with M = Sc to Zn have been carried out and compared with gas-phase experimental data and with the Rosi and Bauschlicher MCPF calculations. Hartree-Fock calculations and correlated calculations at MP2, MP4, a