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Full-dimensional quantum dynamics study of isotope effects for the H2 + NH2/ND2/NHD and H2/D2/HD + NH2 reactions
Xiaoren Zhang1, Zhaojun Zhang1, Fabien Gatti2
1State Key Laboratory of Molecular Reaction Dynamics and Center for Theoretical and Computational Chemistry, Dalian Institute of Chemical Physics, Chinese Academy of Sciences, Dalian 116023, People's Republic of China.
Abstract:
A full-dimensional quantum dynamical study for the bimolecular reactions of hydrogen molecules with amino radicals for different isotopologues is reported. The nonreactive amino radical is described by two Radau vectors that are very close to the valence bond coordinates. Potential-optimized discrete variable representation basis is used for the vibrational coordinates of the amino radical. Starting from the reaction H2 + NH2, we study the isotope effects for the two reagents separately, i.e., H2 + NH2/ND2/NHD and H2/D2/HD + NH2. The effects of different vibrational mode excitations of the reagents on the reactivities are studied. Physical explanations about the isotope effects are also provided thoroughly including the influence of vibrational energy differences between the different isotopologues and the impact of the tunneling effect.
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