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.
Ground states of molecules. 53.MNDO calculations for molecules containing chlorine
β Scribed by Michael J. S. Dewar; Henry S. Rzepa
- Publisher
- John Wiley and Sons
- Year
- 1983
- Tongue
- English
- Weight
- 693 KB
- Volume
- 4
- Category
- Article
- ISSN
- 0192-8651
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
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
The quantum mechanical energy is examined in which groups of one, two, three, and four localized electron pairs found within a molecule are separately computed. From these results, the interaction energies of the electron pairs taken one, two, three, and four at a time form the terms of a convergent