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Ground states of molecules. 64.MNDO Calculations for compounds containing bromine

✍ Scribed by Michael J. S. Dewar; Eamonn Healy

Publisher: John Wiley and Sons
Year: 1983
Tongue: English
Weight: 442 KB
Volume: 4
Category: Article
ISSN: 0192-8651
DOI: 10.1002/jcc.540040412

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✦ Synopsis

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.