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Application of SINDO1 to sulphur compounds
Author(s) -
Jug Karl,
Iffert Rüdiger
Publication year - 1987
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.540080709
Subject(s) - mndo , hypervalent molecule , dipole , parametrization (atmospheric modeling) , sulfur , atomic orbital , computational chemistry , chemistry , ionization , ground state , ionization energy , standard enthalpy of formation , atomic physics , physics , molecule , quantum mechanics , ion , organic chemistry , reagent , radiative transfer , electron
SINDO1 calculations are presented for ground state geometries, heats of formation, ionization potentials and dipole moments. These calculations are based on a new parametrization of SINDO1 for second‐row elements which features inclusion of 3 d orbitals and zero point energies. The comparison shows an improvement over MNDO, especially for hypervalent sulphur compounds.