Effects of collision energy and rotational quantum number on stereodynamics of the reactions:H（²S）+NH（v=0,j=0,2,5,10）→N（⁴S）+H₂

【摘要】 The stereodynamical properties of H（²S） + NH（v = 0,j = 0,2,5,10）→N（⁴S） + H₂ reactions are studied in this paper by using the quasi-classical trajectory（QCT） method with different collision energies on the double many-body expansion（DMBE） potential energy surface（PES）（Poveda L A and Varandas A J C 2005 Phys.Chem.Chem.Phys.7 2867）.In a range of collision energy from 2 to 20 kcal/mol,the vibrational rotational quantum numbers of the NH molecules are specifically investigated on v = 0 and j = 0,2,5,10 respectively.The distributions of P（θ_r）,P（φ_r）,P（θ_r,φ_r）,（2π/σ）(dσ₀₀/dω_t)differential cross-section（DCSs） and integral cross-sections（ICSs） are calculated.The ICSs,computed for collision energies from 2 kcal/mol to 20 kcal/mol,for the ground state are in good agreement with the cited data.The results show that the reagent rotational quantum number and initial collision energy both have a significant effect on the distributions of the k-j’,the k-k’-j’,and the k-k’ correlations.In addition,the DCS is found to be susceptible to collision energy,but it is not significantly affected by the rotational excitation of reagent.更多还原

【Abstract】 The stereodynamical properties of H（²S） + NH（v = 0,j = 0,2,5,10）→N（⁴S） + H₂ reactions are studied in this paper by using the quasi-classical trajectory（QCT） method with different collision energies on the double many-body expansion（DMBE） potential energy surface（PES）（Poveda L A and Varandas A J C 2005 Phys.Chem.Chem.Phys.7 2867）.In a range of collision energy from 2 to 20 kcal/mol,the vibrational rotational quantum numbers of the NH molecules are specifically investigated on v = 0 and j = 0,2,5,10 respectively.The distributions of P（θ_r）,P（φ_r）,P（θ_r,φ_r）,（2π/σ）(dσ₀₀/dω_t)differential cross-section（DCSs） and integral cross-sections（ICSs） are calculated.The ICSs,computed for collision energies from 2 kcal/mol to 20 kcal/mol,for the ground state are in good agreement with the cited data.The results show that the reagent rotational quantum number and initial collision energy both have a significant effect on the distributions of the k-j’,the k-k’-j’,and the k-k’ correlations.In addition,the DCS is found to be susceptible to collision energy,but it is not significantly affected by the rotational excitation of reagent.更多还原