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The energetic and kinetic characteristics of the H abstraction reaction from CH3NH2 by atomic H used in chemical vapor deposition of beta-C3N4 are studied. The rate constants of each channel are deduced by canonical variational transition state theory with small-curvature tunneling correction over a wide temperature range of 200 to approximately 3000 K.

The reaction of atomic H and EtSiH3 (CH3CH2SiH3) is studied theoretically by ab initio direct dynamics methods for the first time. H abstraction from the silicyl group (SiH3), H abstraction from the methylene group (CH2), and H abstraction from the methyl group (CH3), are the three channels involved in the reaction.

The reactions of H atoms with GeH(sub 4),GeH(sub 2)C1(sub 2) and GeHC1(sub 3), which were studied systematically using ab initio molecular orbital theory are presented. The results show that chlorine substitution has a very slight effect on the strength and reactivity of the Ge-H bonds in GeH(sub 4-n)C1(sub n) (n=1-3).

A theoretical study of the reaction of atomic O(super 3)P is presented with the help of ab initio direct dynamics method. It is reported that on comparing the theoretical data with the experimental data it is presented that the variational effect shown by the kinetic calculation is small and the contribution of the small curvature is important for all channels at low temperature.

The hydrogen abstraction reaction of atomic O ((super 3)P) with CHF2CI is studied theoretically using ab initio molecular orbital theory. The kinetics nature is obtained using canonical variational transition state theory (CVT) with the small-curvature tunneling (SCT) correction method over a wide temperature range.

The direct hydrogen abstraction reactions of H atoms with GeH4, GeH3F, GeH2F2, and GeHF3 are studied systematically using ab initio molecular orbital theory. Theoretical analysis provides conclusive evidence that the main process occurring in each case is the hydrogen abstraction from the Ge-H bond; the fluorine abstraction from the Ge-F bond has a higher barrier and is difficult to react.