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Ground states of molecules. 67.MNDO Calculations for compounds containing iodine

✍ Scribed by Michael J. S. Dewar; Eamonn F. Healy; James J. P. Stewart

Publisher: John Wiley and Sons
Year: 1984
Tongue: English
Weight: 284 KB
Volume: 5
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540050413

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✦ Synopsis

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.

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✍ Michael J. S. Dewar; Eamonn Healy 📂 Article 📅 1983 🏛 John Wiley and Sons 🌐 English ⚖ 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.