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MNDO calculations of Mg compounds

✍ Scribed by A. A. Voityuk


Publisher
SP MAIK Nauka/Interperiodica
Year
1988
Tongue
English
Weight
267 KB
Volume
28
Category
Article
ISSN
0022-4766

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πŸ“œ SIMILAR VOLUMES


MNDO calculations for compounds containi
✍ L. P. Davis; R. M. Guidry; J. R. Williams; M. J. S. Dewar; H. S. Rzepa πŸ“‚ Article πŸ“… 1981 πŸ› John Wiley and Sons 🌐 English βš– 476 KB

## Abstract Parametrization of MNDO for aluminum and comparisons of calculated molecular properties with experimental values indicate the general usefulness of MNDO to study aluminum‐containing compounds. Although results are not as good as for molecules containing only C, H, N, and O, they are nev

Ground states of molecules. 64.MNDO Calc
✍ Michael J. S. Dewar; Eamonn Healy πŸ“‚ Article πŸ“… 1983 πŸ› John Wiley and Sons 🌐 English βš– 442 KB

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. 67.MNDO Calc
✍ Michael J. S. Dewar; Eamonn F. Healy; James J. P. Stewart πŸ“‚ Article πŸ“… 1984 πŸ› John Wiley and Sons 🌐 English βš– 284 KB

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.

MNDO Calculations of silicon-containing
✍ W. S. Verwoerd πŸ“‚ Article πŸ“… 1982 πŸ› John Wiley and Sons 🌐 English βš– 502 KB

## Abstract A comparison is made of MNDO and MINDO/3 calculations for saturated silicon‐containing 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