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Ground states of molecules. 67. MNDO Calculations for compounds containing iodine
Author(s) -
Dewar Michael J. S.,
Healy Eamonn F.,
Stewart James J. P.
Publication year - 1984
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.540050413
Subject(s) - mndo , dipole , ionization energy , atomic orbital , standard enthalpy of formation , ionization , molecule , molecular orbital , chemistry , iodine , computational chemistry , atomic physics , atomic charge , molecular physics , physics , quantum mechanics , ion , organic chemistry , electron
MNDO has been parametrized for iodine. Since d atomic orbitals ( AOS ) are not included, the calculations are restricted to I I . Heats of formation, molecular geometries, ionization energies, and dipole moments are reproduced with useful accuracy.