Gas-phase radical reactions of germane/ethylene mixtures have been investigated using theoretical calculations and radiolysis techniques. Ab initio quantum chemical calculations have been performed on reactions starting from GeHx (x = 0-3) radicals and C2H4 The geometrical structure and relative stability of isomeric GeC2Hn (n = 4-7) radicals have been investigated and restricted to the species in which a C-C bond is present, at the MP2(FROZEN) level of calculation with double-zeta quality basis sets. To better evaluate the relative stability of the investigated species, single-point calculations at the QCISD(T) level were performed with a 6-311G(3df,2p) basis set. Reaction enthalpies and heats of formation of the species have also been determined using theoretical calculations. From irradiation of GeH4/C2H4 mixtures, condensed products and volatile species were obtained. Composition, amount, and characteristics of the condensed phase products are reported. The volatile compounds were identified and their amounts determined. From experimental results and theoretical calculations some hypotheses on the reaction mechanisms are presented.
An experimental and theoretical study of gaseous products in the radiolysis of germane/ethylene mixtures.
ANTONIOTTI, Paola;BENZI, Paola;CASTIGLIONI, Mario;VOLPE, Paolo Edoardo Angelo
1999-01-01
Abstract
Gas-phase radical reactions of germane/ethylene mixtures have been investigated using theoretical calculations and radiolysis techniques. Ab initio quantum chemical calculations have been performed on reactions starting from GeHx (x = 0-3) radicals and C2H4 The geometrical structure and relative stability of isomeric GeC2Hn (n = 4-7) radicals have been investigated and restricted to the species in which a C-C bond is present, at the MP2(FROZEN) level of calculation with double-zeta quality basis sets. To better evaluate the relative stability of the investigated species, single-point calculations at the QCISD(T) level were performed with a 6-311G(3df,2p) basis set. Reaction enthalpies and heats of formation of the species have also been determined using theoretical calculations. From irradiation of GeH4/C2H4 mixtures, condensed products and volatile species were obtained. Composition, amount, and characteristics of the condensed phase products are reported. The volatile compounds were identified and their amounts determined. From experimental results and theoretical calculations some hypotheses on the reaction mechanisms are presented.
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