Application of SINDO1 to silicon, aluminum, and magnesium compounds | Zendy

Jug Karl | Zendy; Iffert Rüdiger | Zendy

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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.

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