Institut für Physik, Universität Rostock, D-18051 Rostock, Germany.
Phys Chem Chem Phys. 2011 May 21;13(19):8637-46. doi: 10.1039/c1cp20545e. Epub 2011 Apr 13.
The processes of ionization and energy transfer in a quantum system composed of two distant H atoms with an initial internuclear separation of 100 atomic units (5.29 nm) have been studied by the numerical solution of the time-dependent Schrödinger equation beyond the Born-Oppenheimer approximation. Thereby it has been assumed that only one of the two H atoms was excited by temporally and spatially shaped laser pulses at various laser carrier frequencies. The quantum dynamics of the extended H-H system, which was taken to be initially either in an unentangled or an entangled ground state, has been explored within a linear three-dimensional model, including the two z coordinates of the electrons and the internuclear distance R. An efficient energy transfer from the laser-excited H atom (atom A) to the other H atom (atom B) and the ionization of the latter have been found. It has been shown that the physical mechanisms of the energy transfer as well as of the ionization of atom B are the Coulomb attraction of the laser driven electron of atom A by the proton of atom B and a short-range Coulomb repulsion of the two electrons when their wave functions strongly overlap in the domain of atom B.
已经通过超越 Born-Oppenheimer 近似的含时薛定谔方程数值解研究了由两个相隔较远的 H 原子组成的量子系统中的离化和能量转移过程，初始核间距离为 100 个原子单位（5.29nm）。在此过程中，假设只有两个 H 原子中的一个被具有不同激光载波频率的时空整形激光脉冲激发。在所采用的线性三维模型中，研究了初始处于非纠缠或纠缠基态的扩展 H-H 系统的量子动力学，该模型包括电子的两个 z 坐标和核间距离 R。已经发现，能量从被激光激发的 H 原子（原子 A）有效地转移到另一个 H 原子（原子 B）并导致后者离化。结果表明，能量转移和原子 B 离化的物理机制是由激光驱动的原子 A 的电子被原子 B 的质子所产生的库仑吸引以及当两个电子的波函数在原子 B 的域中强烈重叠时的短程库仑排斥。
