## Abstract Parametrization of MNDO for aluminum and comparisons of calculated molecular properties with experimental values indicate the general usefulness of MNDO to study aluminumβcontaining compounds. Although results are not as good as for molecules containing only C, H, N, and O, they are nev
MNDO calculations of Mg compounds
β Scribed by A. A. Voityuk
- Publisher
- SP MAIK Nauka/Interperiodica
- Year
- 1988
- Tongue
- English
- Weight
- 267 KB
- Volume
- 28
- Category
- Article
- ISSN
- 0022-4766
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
MNDO has been parametrized for bromine. Since d atomic orbitals (AOs) are not included, the calculations are restricted to Br'. Heats of formation, molecular geometries, ionization energies, and dipole moments are reproduced with useful accuracy.
MNDO has been parametrized for iodine. Since d atomic orbitals (AOS) are not included, the calculations are restricted to 1'. Heats of formation, molecular geometries, ionization energies, and dipole moments are reproduced with useful accuracy.
## Abstract A comparison is made of MNDO and MINDO/3 calculations for saturated siliconβcontaining molecules, and with experimental values, for heats of formation, molecular geometries, charge distributions, and ionization potentials. Except for bond angles, it is found that with the published para