用量子力学方法计算H+H_2 碰撞的反应几率

Quantum mechanical studies on the H+H_2 reaction probabilities

利用量子力学耦合通道扭曲波近似法 (CCDWA)和三种势能面计算了H +H2 碰撞的反应几率 ,结果发现在相同的势能面下利用CCDWA方法计算的反应几率和公认较好的计算结果符合很好 。

The reaction probabilities for the H+H 2 reaction have been obtained by the quantum mechanical coupled channel distorted wave approximation (CCDWA) calculations on the three potential energy surfaces (PESs). A good agreement has been found between the CCDWA and the exact quantum mechanical results for the H+H 2 reactions on the same PES. The differences found in the calculations on the different PESs were traced back to differences in collinear barrier heights of the surfaces.