THE CONSERVATION OF QUANTUM ZERO-POINT ENERGIES IN CLASSICAL TRAJECTORY SIMULATIONS
THE CONSERVATION OF QUANTUM ZERO-POINT ENERGIES IN CLASSICAL TRAJECTORY SIMULATIONS
复制标题
经典轨迹模拟中量子零点能量守恒
DOI：
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发表时间：
1995
期刊：
影响因子：
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通讯作者：
D. McCormack
中科院分区：
文献类型：
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作者：
Kieran F. Lim;D. McCormack
我们提出了一种计算技术来约束经典分子的振动模式具有大于量子零点能量（ZPE）的能量。将能量小于ZPE的模态轨迹投影到相空间中能量等于ZPE且模态相角不变的相邻点上。然后以这样一种方式扰动所有其他模态，以保存系统的总能量。这种技术在原理上类似于完整约束的方法。我们将这种“半完整”TRAPZ（轨迹投影到ZPE轨道上）方案应用于两模Henon-Heiles系统，发现它使遍历性降低。观察到周期性极限环内振动能量重分布。讨论了该方法对准经典轨迹模拟中ZPE守恒的意义。
We propose a computational technique to constrain the vibrational modes of a classical molecule to have energy greater than the quantum zero‐point energy (ZPE). The trajectory of any mode with energy less than ZPE is projected to a neighboring point in phase space where the energy is equal to the ZPE and the phase angle of the mode is unchanged. All other modes are then perturbed in such a way as to conserve the total energy of the system. This technique is similar in principle to the method of holonomic constraints. We apply this ‘‘semiholonomic’’ TRAPZ (trajectory projection onto ZPE orbit) scheme to the two mode Henon–Heiles system and find that it results in a decrease of ergodicity. Periodic limit cycle internal vibrational energy redistribution is observed. Implications of this method for the conservation of ZPE in quasiclassical trajectory simulations are discussed.