Abstract
Abstract MNDO has been parametrized for bromine. Since d atomic orbitals (AOS) are not included, the calculations are restricted to Br I . Heats of formation, molecular geometries, ionization energies, and dioole moments are reproduced with useful accuracy.
Keywords
MNDOBromineAtomic orbitalStandard enthalpy of formationIonization energyChemistryMoleculeIonizationMolecular orbitalComputational chemistryAtomic physicsAtomic chargeGround statePhysicsPhysical chemistryIonOrganic chemistryQuantum mechanics
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Publication Info
- Year
- 1983
- Type
- article
- Volume
- 4
- Issue
- 4
- Pages
- 542-551
- Citations
- 45
- Access
- Closed
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Cite This
Michael J. S. Dewar,
Eamonn F. Healy
(1983).
Ground states of molecules. 64.<scp>MNDO</scp> Calculations for compounds containing bromine.
Journal of Computational Chemistry
, 4
(4)
, 542-551.
https://doi.org/10.1002/jcc.540040412
Identifiers
- DOI
- 10.1002/jcc.540040412