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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Quantum Dynamics Study of Torsional Excitation of Glycine in Collision with Hydrogen Atom on ab Initio Potential Energy Surface
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Quantum Dynamics Study of Torsional Excitation of Glycine in Collision with Hydrogen Atom on ab Initio Potential Energy Surface

机译：从头计算势能面上甘氨酸与氢原子碰撞时扭转激励的量子动力学研究

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摘要

Quantum mechanical study has been carried out to investigate C-C torsional excitation in glycine via collisional energy transfer with hydrogen atom. in this study, ab initio calculation is carried out to generate potential energies on a two-dimensional grid (torsional angle and radial coordinate) for given fixed orientational angle (θ, φ). These discrete energies fare fitted with a local linear least-squares method to generate potential energies at any given point in two-dimensional space for dynamics calculation. Time-dependent quantum wave packet calculation is employed to study energy transfer to the C-C torsional mode of glycine, and state-to-state transition probabilities are obtained for different initial angles of collision. Strong angle-dependent energy transfer is observed from the calculation. Although the total energy transferred to the torsional mode is small, collision from certain angles can result in relatively large conformational change in torsion by as much as 30° degrees.
机译：已经进行了量子力学研究，以研究通过与氢原子的碰撞能量转移来研究甘氨酸中的C-C扭转激发。在这项研究中，从头算起进行计算以在给定的固定定向角（θ，φ）的二维网格（扭转角和径向坐标）上生成势能。这些离散的能量费用采用局部线性最小二乘法拟合，以在二维空间中的任意给定点生成势能以进行动力学计算。基于时间的量子波包计算用于研究能量向甘氨酸的C-C扭转模式的转移，并针对不同的初始碰撞角度获得了状态到状态的跃迁概率。从计算中可以观察到与角度有关的强能量传递。尽管传递给扭转模式的总能量很小，但从某些角度发生碰撞可能会导致扭转的构象变化相对较大，最高可达30度。

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