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Application of SINDO1 to chlorine and sodium compounds
Author(s) -
Jug Karl,
Schulz Joachim
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.540080712
Subject(s) - mndo , chlorine , chemistry , hypervalent molecule , ionization , standard enthalpy of formation , dipole , ionization energy , ground state , computational chemistry , parametrization (atmospheric modeling) , atomic orbital , sodium , atomic physics , molecule , ion , physics , organic chemistry , quantum mechanics , reagent , radiative transfer , electron
SINDO1 calculations are presented for ground state geometries, heats of formation, ionization potentials and dipole moments of chlorine and sodium compounds. 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 a substantial improvement over MNDO in geometries and heats of formation of hypervalent compounds and ionization potentials, whereas other properties are of similar quality.