Collect. Czech. Chem. Commun. 1992, 57, 997-1004

Semilocal and Nonlocal Semiempirical Model Potentials for Group IV Compounds

Peter Walther and Wolfgang Gruendler

Department of Chemistry, Humbolt University Berlin, D(O)-1080 Berlin, Bunsenstr. 1, Germany


Semilocal and nonlocal FSGO model potentials are given for group IV atomic cores, together with a theoretical justification. The parameters were calibrated on experimental molecular data. The model potentials are applied to the molecules CH4, SiH4, GeH4, CH3SiH3, CH3GeH3 and SiH3GeH3. Bond lengths and bond angles are in good agreement with the experimental results.