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利用量子波包方法和准经典轨线方法在一个新的3A′′势能面上研究了S(3P)+HD→SD+H和SH+D反应的动力学性质.计算得到了两个反应通道在碰撞能为0.8—2.2 eV范围内的J=0反应几率、积分反应截面、内同位素因子和产物转动取向因子.这些结果揭示了S(3P)+HD反应非常明显的内同位素效应.通过对势能面和反应轨线的分析,我们发现了SD+H反应通道一个新的反应机制.S(3P)+HD反应的内同位素效应可以利用新发现的反应机制和反应的质量组合来进行解释.
The kinetic properties of S (3P) + HD → SD + H and SH + D reactions have been studied on a new 3A ’’ potential surface using quantum wavepacketing and quasi-classical trajectory methods. Two reaction channels The J = 0 reaction probability, integral reaction cross section, internal isotope factor and product rotation orientation factor in the collision energy range of 0.8-2.2 eV show that the internal isotope effect of S (3P) + HD reaction is very obvious. Potential energy surface and reaction trajectory analysis, we found a new reaction mechanism of SD + H reaction channel.The internal isotope effect of S (3P) + HD reaction can be explained by the newly discovered reaction mechanism and the quality of the reaction.