Ab initio SCF quantum-mechanical calculations, with the 3-21G and 3-21G* basis sets, have been performed on various GeHO+ and GeH3O+ isomers. Evidences were obtained for a thermodynamically favoured oxygen-site protonation of GeO, thus confirming a recently reported result concerning the gas-phase protonation of the SiO molecule. A larger exhothermicity for the oxygen protonation of the H2GeO molecule, with respect to the H2CO one, is also predicted.
THE PROTONATION OF GERMANIUM MONOXIDE, GEO, AND GERMANONE, H2GEO - AN ABINITIO SCF STUDY
ANTONIOTTI, Paola;
1990-01-01
Abstract
Ab initio SCF quantum-mechanical calculations, with the 3-21G and 3-21G* basis sets, have been performed on various GeHO+ and GeH3O+ isomers. Evidences were obtained for a thermodynamically favoured oxygen-site protonation of GeO, thus confirming a recently reported result concerning the gas-phase protonation of the SiO molecule. A larger exhothermicity for the oxygen protonation of the H2GeO molecule, with respect to the H2CO one, is also predicted.
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