含时波包和准经典轨线法研究H（2S）＋NH→N（4S）＋H2反应及同位素效应

Influence of Isotope Effects for the H（2S）＋NH→N（4S）＋H2 by Quantum Mechanics and Quasi-classical Trajectory Method

在Poveda和Varandas构建的4 A″态势能面上,使用含时波包量子方法对反应H(2S)+NH进行了动力学的研究.首先计算了不同振动态和总角动量下该反应的反应概率、积分反应截面.计算中考虑了离心突然近似(centrifugal sudden approximation)和科里奥利耦合(Corioli coupling effect).然后计对同位素反应进行了计算,分析对比该体系的同位素效应,并研究了科里奥利效应在同位素反应中的影响.最后用准经典轨线(QCT)法计算了反应H+ND和D+ND的矢量性质,分析了碰撞能和同位素对反应动力学性质的影响.

The quantum reactive scattering dynamics calculation was carried out the 4A, double many-body expansion （DMBE） potential energy surface （PES） over a range of collision energies （0--1.0 eV）. The reaction probabilities＇ integral cross-section for the title reaction were calculated. The Coriolis coupling（CC） effect are taken into account. The calculations are presented and discussed for the title reaction and its isotope variants to isotopic effects. The importance of including the Co- riolis coupling quantum scattering calculations are revealed by the comparison between the Coriolis coupling and the centrifugal sudden（CS） approximation calculations. In addition, the vector properties of the reaction H＋ ND and D＋ ND are calculated by QCT method, the effect of collusion and isotope variants on the dynamics of the reaction are investigated.