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首页> 外文期刊>Journal of the Indian Chemical Society >A nonperturbative quantum transition state theory of reaction dynamics using Path-integral Thermal Cluster Cumulant (PI-TCC) method
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A nonperturbative quantum transition state theory of reaction dynamics using Path-integral Thermal Cluster Cumulant (PI-TCC) method

机译：基于路径积分热团簇累积量（PI-TCC）方法的反应动力学非微扰量子跃迁状态理论

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摘要

In this particle, a nonperturbative path-integral quantum transition state (PI-QTST) theory is proposed for estimating quantum effect in reaction dynamics in which the rate of the reaction is succes.sfully modelled as the crossing of quantum particle over the free barrier of the double-well potential. It is well known that the rate essentially depends on the centroid density p(x(0)(*)) at the top of the barrier x(0)(*) dividing the two well representing the two stable configurations and x is defined along the reaction coordinate in one dimension. In path-integral approach to quantum transition state theory (PI-QTST), the quantum effect is estimated by calculating the ratio of the quantum grand partition function constrained to x(0)(*), Z(q)(x(0)(*)) to its classical counterpart Z(cl)(x(0)(*)) and is called quantum correction factor, Gamma. The quantum grand partition function Z(q)(x(0)(*)) is computed by using our non-perturbative Path-integral based Thermal Cluster Cumulant (PI-TCC) method. It is also shown that the value of quantum correction factor, Gamma tends to unity as the temperature goes high indicating the validity of the theory.
机译：在该粒子中，提出了一种非扰动路径积分量子跃迁状态（PI-QTST）理论来估计反应动力学中的量子效应，其中成功地将反应速率建模为量子粒子在自由能垒上的交叉。双井潜力。众所周知，速率基本上取决于势垒x（0）（*）顶部的质心密度p（x（0）（*））除以代表两个稳定构型的两个阱，并且x沿一维反应坐标。在量子跃迁状态理论（PI-QTST）的路径积分方法中，通过计算受限于x（0）（*），Z（q）（x（0）的量子大分配函数的比率来估算量子效应（*））为其经典对应物Z（cl）（x（0）（*）），称为量子校正因子Gamma。量子大分配函数Z（q）（x（0）（*））是使用我们的基于非扰动路径积分的热簇累积量（PI-TCC）方法计算的。还表明，随着温度升高，量子校正因子Gamma的值趋于统一，表明该理论的有效性。

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