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quasiclassical trajectory(QCT) method
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quasiclassical trajectory(QCT) method
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理学
计算与理论化学
释
quasiclassical trajectory(QCT) method
准经典轨线方法
在渐进区赋予反应物初始的振动、转动量子态,给出反应物分子的初始构型和动量(如从魏格纳分布函数中采样)。在给出的势能面上,使用经典运动方程的数值积分方法模拟反应,通过histogramatic binning或Gaussian-weighted binning的方法来得到产物振动、转动态的分布,从而得到反应轨迹的方法。
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