Application of the forward-backward initial value representation to molecular energy transfer
Application of the forward-backward initial value representation to molecular energy transfer
复制标题
前向-后向初值表示在分子能量传递中的应用
DOI：
--
复制
发表时间：
1999
期刊：
影响因子：
--
通讯作者：
W. Miller
中科院分区：
文献类型：
--
作者：
David Skinner;W. Miller
它示出了如何向前向后（FB）近似的半经典初始值表示（IVR）可以用来计算分子能量转移的概率（或截面）。具体地，分子A通过与浴分子B碰撞而获得（或损失）一定量的内能ΔEA的概率P（ΔEA）由时间相关函数C（t）的傅里叶变换给出，其进而由A+B碰撞系统的经典轨迹的初始条件上的单相空间平均给出。应用于H_2与He碰撞的能量转移，结果表明FB-IVR能很好地描述P（ΔEA）中的量子效应.
It is shown how the forward–backward (FB) approximation to the semiclassical initial value representation (IVR) can be used to calculate the probability (or cross section) for molecular energy transfer. Specifically, the probability P(ΔEA) for a molecule A to gain (or lose) an amount of internal energy ΔEA by collision with a bath molecule B is given by the Fourier transform of a time correlation function C(t), which is in turn given by a single phase space average over the initial conditions of classical trajectories of the A+B collision system. Application to energy transfer of H2 by collision with He is carried out to demonstrate that the FB-IVR provides a good description of quantum effects in P(ΔEA).