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 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.
