用精确的量子力学方法研究N+OD反应的动力学性质(英文)

An accurate quantum dynamics study for the N + OD reaction

采用close coupling (CC)方法,在3A″势能面上[Guadagnini R,Schatz G C,Walch S P.Global potential energy surface for the lowest 1A′,3A″,and 1A″ states of HNO [J].J.Chem.Phys.,1995,10: 774],我们利用量子含时波包方法对N + OH的同位素反应-N+OD进行了研究.在0.0～0.8 eV的平动能范围内,选态的反应几率受共振结构支配.利用J-shifting方法计算,我们得到了基态的速率常数,并对分子间的同位素效应进行了研究.

Accurate close coupling (CC) quantum wave packet calculations have been performed for the i- sotopic N + OD reaction on the ~3A″ potential energy surface [Guadagnini R,Schatz G C, Walch S P. Global potential energy surface for the lowest ~1A′,~3A″,and ~1 A″ states of HNO[J]. J. Chem. Phys. , 1995, 10: 774]. The state-selected reaction probabilities are dominated by resonance structures under a translational energy range of 0. 0～0. 8 eV. And the thermal rate constants of ground state have been computed using /-shifting scheme. Also the intermolecular isotope effect is discussed.