Abstract: The applicability of a computer simulation technique for investigating photoinduced dynamics of polyatomic molecules, based on a combination of classical dynamics and a quantum surface hopping algorithm is discussed. The Wigner representation of a molecule's time-dependent density matrix is calculated and the corresponding approximation of the molecule's dynamics as a series of quantum jumps between the electronic states with classical movement on single electronic levels between jumps is presented. The effectiveness of this approach in computer simulations of a molecule's photodissociation dynamics in the presence of a strong laser field is shown and computer simulation results on IR photostimulated dissociation in HCl$+$PLU$/ molecule are reported.!25
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机译：摘要：讨论了计算机仿真技术的适用性基于经典动力学和量子表面跳跃算法的组合研究了对多元素分子的光诱导动力学的应用。计算分子的时间依赖性密度矩阵的Wigner表示，并且呈现了分子动力学的相应近似作为一系列量子跳跃在跳转之间的单个电子电平上的古典电平之间的电子状态之间跳跃。在存在强激光场存在下，该方法在计算机模拟中，显示了在强激光场的情况下的计算机模拟中的有效性，并报告了HCl + $ PLU $ /分子中的IR光刺激解离的计算机模拟结果。！25
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