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All species involved in the multi-channel reaction of CH3O2 with HO2 have been investigated using density functional theory (DFT). The molecular geometries for various species are optimized employing the B3LYP method implementing the 6-311++G** basis set. The relative energies of all species are calculated at the same level theory. The results show that there are two kinds of channels: singlet and triplet. The singlet channel involves four intermediates and six transition states. The triplet channel includes two intermediates and two transition states. There are four kinds of reaction products: CH3OOH + 1O2, CH3OH + O3, CH4 + 2O2, and CH3OOH + 3O2. The vibrational mode analysis is used to elucidate the relationships of the intermediates, the transition states, and the products. The extensive investigation shows that the reaction mechanism is reliable. © 2005 Wiley Periodicals, Inc. Int J Quantum Chem, 2006 [ABSTRACT FROM AUTHOR]

All species involved in the multi-channel reaction of CH3CCH with H have been investigated using density functional theory. The molecular geometries for various species are optimized employing B3LYP method implementing 6-311++G** basis sets. The potential energy surface is drawn out for this reaction. The vibrational mode analysis is used to elucidate the relationships of the transition states, intermediate and the products. The extensive investigation shows that the reaction mechanism is reliable. [Copyright &y& Elsevier]

The isomerization reaction channels of phosphaalkynes R–C&z.tbnd6;P (R=-BH2, -CH3, -NH2, -OH) were investigated extensively using gaussian 94 program package at the B3LYP/6-311G** level. The overall profile of potential energy surface was drawn out. The vibrational mode analysis was employed to elucidate the reaction mechanism, and to find out stable species. This theoretical work will be helpful for experimental works to detect and synthesize these phosphaalkynes. [Copyright &y& Elsevier]