Ab initio calculations
Wiley InterScience Backfile Collection 1832-2000
Chemistry and Pharmacology
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-ζ 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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