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MNDO calculations for compounds containing aluminum and boron

โœ Scribed by L. P. Davis; R. M. Guidry; J. R. Williams; M. J. S. Dewar; H. S. Rzepa

Publisher
John Wiley and Sons
Year
1981
Tongue
English
Weight
476 KB
Volume
2
Category
Article
ISSN
0192-8651

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โœฆ Synopsis

Abstract

Parametrization of MNDO for aluminum and comparisons of calculated molecular properties with experimental values indicate the general usefulness of MNDO to study aluminumโ€containing compounds. Although results are not as good as for molecules containing only C, H, N, and O, they are nevertheless accurate enough to be useful, especially when predictive biases noted in this article are considered. Inclusion of the d orbital in the MNDO scheme may improve the aluminum results. Results for boronโ€containing molecules not previously reported are also reported in this article.

๐Ÿ“œ SIMILAR VOLUMES

Ground states of molecules. 64.MNDO Calc
Ground states of molecules. 64.MNDO Calculations for compounds containing bromine
โœ Michael J. S. Dewar; Eamonn Healy ๐Ÿ“‚ Article ๐Ÿ“… 1983 ๐Ÿ› John Wiley and Sons ๐ŸŒ English โš– 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.

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Discussions are presented to get a unified picture for the boron-based and aluminum-based compounds constructed from icosahedral clusters. Twelve-atom centerless icosahedra, Al 12 and B 12 , have a covalent bonding nature, though 13-atom centered ones, Al 13 and B 13 , are metallic. Stabilization me