O（＇D）＋N_2O反应动力学的理论研究  

THEORETICAL STUDY OF REACTIVE COLLISlON OFO(￣1D) WITH N_2O

作　　者：俞华根 程极源[1] 

机构地区：[1]中国科学院,成都有机所

出　　处：《化学研究与应用》1994年第3期8-13,共6页Chemical Research and Application

摘　　要：本文使用基态Ｎ＿２Ｏ＿２的多体项展式势能函数，并采用准经典轨迹方法研究了（１）Ｏ（＇Ｄ）＋Ｎ＿２Ｏ→２ＮＯ；（２）两个反应。求得了相对平动能为０．１～１．３ｅｖ时的反应截面及产物的角度分布，振动分布及总资用能的分配。计算结果表明，反应（１）和（２）都是无阈能的前向散射的碰撞反应。进一步求得３００Ｋ时宏观速度常数分别为１．２２×１０－（１０）和０．６８×１０￣（－１０）ｃｍ￣３．ｍｏｌｅｃｕｌｅ－１．Ｓｅｃ－１，与实测值０．７２×１０￣（１０）和０．４４×１０￣（－１０）ｃｍ￣３．ｍｏｌｅｃｕｌｅ－１．Ｓｅｃ－１相一致。A quassiclassical trajectories have been calculated for the reactions (1) O(￣1D) +N_2O→2NOand (2) O(￣`D) +N_2O→N_2 +O_2 (a￣`△_g)using a MBE analytical potential energy function for theground state surfaee. The reactive cross sectioris at the impoct energies ranging 0.1-1.3ev andproduct scattering angle, vibration state and energy disposal have been obtained.The results showthat they are forward-anttering reactions with no threshold energy. The calculated rate cofistants at300K are 1.22 ×10￣(-10)cm￣3. molecule￣(-1). sec￣(-1) for reaction (1), and 0. 68 ×10￣(-10) for reaction(2) , respectively, which are in good agreement with the experimental results of 0. 72 ×10￣(-10) and0. 44 ×10￣(-10).

关 键 词：反应动力学 氮氧化物 准经典轨迹法 

分 类 号：O643.1[理学—物理化学]