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Application of SINDO1 to silicon, aluminum, and magnesium compounds
Author(s) -
Jug Karl,
Iffert Rüdiger
Publication year - 1988
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.540090107
Subject(s) - mndo , silicon , magnesium , parametrization (atmospheric modeling) , aluminium , atomic orbital , dipole , ground state , computational chemistry , chemistry , standard enthalpy of formation , ionization , atomic physics , physics , ion , molecule , quantum mechanics , electron , organic chemistry , radiative transfer
SINDO1 calculations are presented for ground state geometries, heats of formation, ionization potentials and dipole moments of silicon, aluminum and magnesium compounds. These calculations are based on a new parametrization of SINDO1 for second‐row elements. Important features are the inclusion of 3 d orbitals and the explicit evaluation of zero point energies. A comparison with MNDO data is presented.