The mechanism of the reaction of the CH radical with NH3 has been theoretically studied at the MP2/6-31G** level. The calculation results Indicate that the insertion reaction path Is the favourable channel, which is i...The mechanism of the reaction of the CH radical with NH3 has been theoretically studied at the MP2/6-31G** level. The calculation results Indicate that the insertion reaction path Is the favourable channel, which is in line with Lin's proposal based on their kinetic experiments. A detailed description of the complicated insertion reaction path is presented.展开更多
The unimolecular dissociation of methylformate free radical cation(CH_3OCHO^+) was studied by ab initio theoretical calculations, Molecular orbital and state correlation diagrams have been examined in the ground and l...The unimolecular dissociation of methylformate free radical cation(CH_3OCHO^+) was studied by ab initio theoretical calculations, Molecular orbital and state correlation diagrams have been examined in the ground and lower excited states. The dissociation mechanism has been explained along the reaction paths. For two possible dissociation pathways in the ground and lower excited states, the activation barriers and reaction heats have been calculated by MCSCF method respectively.展开更多
文摘The mechanism of the reaction of the CH radical with NH3 has been theoretically studied at the MP2/6-31G** level. The calculation results Indicate that the insertion reaction path Is the favourable channel, which is in line with Lin's proposal based on their kinetic experiments. A detailed description of the complicated insertion reaction path is presented.
文摘The unimolecular dissociation of methylformate free radical cation(CH_3OCHO^+) was studied by ab initio theoretical calculations, Molecular orbital and state correlation diagrams have been examined in the ground and lower excited states. The dissociation mechanism has been explained along the reaction paths. For two possible dissociation pathways in the ground and lower excited states, the activation barriers and reaction heats have been calculated by MCSCF method respectively.
