Quantum Mechanics Rate Constant for the N+ND Reaction
- Received Date: 2011-08-01
Abstract: We present nonadiabatic quantum dynamical calculations on the two coupled potential en-ergy surfaces (12A′ and 22A′) [J. Theor. Comput. Chem. 8, 849 (2009)] for the reaction. Initial state-resolved reaction probabilities and cross sections for the N+ND→N2+D reaction and N′+ND→N′D+N reaction for collision energies of 5 meV to 1.0 eV are determined, re-spectively. It is found that the N+ND→N2+D reaction is dominated in the N+ND reaction.In addition, we obtained the rate constants for the N+ND→N2+D reaction which demand further experimental investigations.
|Citation:||Ai-jie Zhang, Guo-zhong He. Quantum Mechanics Rate Constant for the N+ND Reaction[J]. Chinese Journal of Chemical Physics , 2011, 24(5): 547-550. doi: 10.1088/1674-0068/24/05/547-550|