On the AB initio crystal orbital method
✍ Scribed by M. Kertész
- Book ID
- 112999610
- Publisher
- Springer-Verlag
- Year
- 1976
- Weight
- 909 KB
- Volume
- 41
- Category
- Article
- ISSN
- 0001-6705
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📜 SIMILAR VOLUMES
## Abstract The various computational procedures for treating the problem of lattice summations in __ab initio__ crystal orbital calculations are briefly reviewed and the cutoff problem is discussed. Several numerical examples are presented for demonstrating the fast convergence of the total energy
The energy band structure of an infinite hydrogen cyanide chain is calculated within the Hartree-Fock scheme for solids in the linear combination of atomic orbitals form using the STO-3G basis set. The hydrogen bond stabilization energy is 9.76 kcaI/moI for the most stable proton position considered