Collect. Czech. Chem. Commun. 1982, 47, 1149-1168

INDO/S calculations on simple silicon compounds and some silicon organic molecules

Joachim Sauera, Petr Čárskyb and Rudolf Zahradníkb

a Zentralinstitut fûr Physikalische Chemie, Akademie der Wissenschaften der DDR, 1199 Berlin-Adlershof, GDR
b J. Heyrovský Institute of Physical Chemistry and Electrochemistry, Czechoslovak Academy of Sciences, 121 38 Prague 2


The INDO/S method has been extended to silicon-containing systems. On the basis of test calculations for SiH2, SiHCl, SiF2, SiH, SiN, SiO+, SiF and SiO we suggest the following semiempirical parameters: βoSi = -4 eV and γSi = 5.5 eV. Additional molecules treated are SiH+, SiS, SiCC, SiCSi, SiCl, SiCl2, SiO2, HNSi, and vinyl- and phenylsilane. Comparison is made with the corresponding carbon species CH2, CF2, CCl2, CH+, CO, CS, CH, CF, CN, CO+, CO2, C3 and benzene. The method with the suggested Si parameter set is employed for the investigation of the electronic structure and electronic spectra of unstable molecules of silaethylene, silylmethylene, methylsilylene, disilylene, silylsilylene and silabenzene.