The Journal of Chemical Physics · 1971 · 39 citations · 10 references
Natural SciencesChemistryComputational ChemistryQuantum ChemistryTheoretical ChemistryAb Initio MethodsMolecular ModelingMolecular Orbital TheoryMolecular SymmetryStructure DeterminationStructure PredictionBond LengthsComputational Geometry Of MoleculesComputational Molecular ModelingHydrogen Bond GeometryHydrogen Bonding ModelsMetal HydridesMolecular Structure Determination
The FSGO model is applied to the second-row hydrides: NaH, MgH+, AlH, SiH4, PH3, H2S, and HCl. The trends in the bond lengths and electronegativities are correctly predicted. The bond lengths are predicted quantitatively with an average deviation of 3%. The calculated bond angle in PH3 is 90.9° compared with the experimental value of 93.2°, while for H2S the values are 87.7° compared with 92.2°.
10
One-Center Basis Set SCF MO's. I. HF, CH4, and SiH4
R. Moccia · The Journal of Chemical Physics · 1964 · 195 citations
Natural Sciences, Chemistry, Physics +17