✦ LIBER ✦

MNDO Calculations for Compounds Containing Tim

✍ Scribed by Dewar, Michael J. S.; Grady, Gilbert L.; Stewart, James J. P.

Book ID: 120578979
Publisher: American Chemical Society
Year: 1984
Tongue: English
Weight: 402 KB
Volume: 106
Category: Article
ISSN: 0002-7863
DOI: 10.1021/ja00334a051

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📜 SIMILAR VOLUMES

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MNDO calculations for compounds containing mercury

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MNDO calculations for compounds containing aluminum and boron

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## 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

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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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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 Mg compounds

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MNDO Calculations of silicon-containing

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✍ W. S. Verwoerd 📂 Article 📅 1982 🏛 John Wiley and Sons 🌐 English ⚖ 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