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

作　　者：葛美华[1,2] 楚天舒[1,3] 韩克利 

机构地区：[1]中国科学院大连化学物理研究所分子反应动力学国家重点实验室,大连116023 [2]中国科学院研究生院,北京100049 [3]青岛大学计算科学与工程技术研究中心,青岛266071

出　　处：《原子与分子物理学报》2009年第1期1-6,共6页Journal of Atomic and Molecular Physics

基　　金：国家自然科学基金(20573110,20633070);国家重点基础性研究基金(2007CB815202)

摘　　要：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.

关 键 词：N+OD反应 CC方法 反应几率 速率常数 

分 类 号：O643.12[理学—物理化学]