CAJ | 학술논문

用三维含时量子散射理论模拟了H+GlH体系在BW2，mBW2，G3势能面上的动力学行为.其计算结果表明，振动量子态对反应几率影响很大；势能面的地形对转动量子态如何影响反应几率起重要作用；反应几率表现出"黄金规则".此外，BW2，mBW2势能面上的反应几率几乎相同，而G3势能面上的反应几率较前者低，大概由于G3的势垒高的缘故.
용삼유함시양자산사이론모의료H+GlH체계재BW2，mBW2，G3세능면상적동역학행위.기계산결과표명，진동양자태대반응궤솔영향흔대；세능면적지형대전동양자태여하영향반응궤솔기중요작용；반응궤솔표현출"황금규칙".차외，BW2，mBW2세능면상적반응궤솔궤호상동，이G3세능면상적반응궤솔교전자저，대개유우G3적세루고적연고.
Dynamic behavior of system HCl + H on BW2, mBW2 and G3 potential energy surfaces(PESs) has been simulated, using 3D and TD quantum scattering theory. The calculated results show that vibrational state of HCl influences its reaction probabilities greatly, the feature of PESs plays considerable role for how rotational state affecting its reaction probabilities, and the reaction probabilities appear 'Gold Rule'. In addition, the reaction has almost the same properties on BW2 and mBW2 PESs. However, the reaction probabilities on G3 PES are lower than on BW2, mBW2 because its barrier is higher.