Application of SINDO1 to silicon, aluminum, and magnesium compounds
- 1 January 1988
- journal article
- research article
- Published by Wiley in Journal of Computational Chemistry
- Vol. 9 (1) , 51-62
- https://doi.org/10.1002/jcc.540090107
Abstract
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 3d orbitals and the explicit evaluation of zero point energies. A comparison with MNDO data is presented.Keywords
This publication has 33 references indexed in Scilit:
- TetrasilatetrahedraneJournal of the American Chemical Society, 1986
- A theoretical survey of unsaturated or multiply bonded and divalent silicon compounds. Comparison with carbon analogsJournal of the American Chemical Society, 1986
- A theoretical survey of singly bonded silicon compounds. Comparison of the structures and bond energies of silyl and methyl derivativesJournal of the American Chemical Society, 1986
- Dissociation dynamics of energy-selected hexamethyldisilane ions and the heats of formation of trimethylsilyl(1+) ion ((CH3)3Si+) and trimethylsilyl radical ((CH3)3Si)Journal of the American Chemical Society, 1984
- Photoelectron spectroscopic and theoretical study of tris(trimethylsilyl)amine and related silylamines. Real and hypothetical planar tertiary aminesInorganic Chemistry, 1983
- Calculation of heats of formation and dissociation of methyl- and chloro-substituted disilanesThe Journal of Physical Chemistry, 1982
- MNDO Calculations of silicon‐containing moleculesJournal of Computational Chemistry, 1982
- Cyclotrisilane (R2Si)3 and disilene (R2Si:SiR2) system: synthesis and characterizationJournal of the American Chemical Society, 1982
- A systematic preparation of new contracted Gaussian‐type orbital sets. VI. Ab initio calculation on molecules containing Na through ClJournal of Computational Chemistry, 1981
- Importance of (p-d).pi. bonding in the siloxane bondJournal of the American Chemical Society, 1980