论文标题
$ h_2^+$的分离电离的量子模拟，并在全尺寸上与时间相关的表面通量法
A quantum simulation of dissociative ionization of $H_2^+$ in full dimensionality with time dependent surface flux method
论文作者
论文摘要
在线性极化，400 nm激光脉冲中，$ H_2^+$的解离电离通过在不使用量子化学计算中的任何数据的情况下求解三颗粒时间依赖性的Schrödinger方程来模拟。联合能谱（JES）是使用时间依赖性表面通量（TSURFF）方法计算的，该方法给出了其细节。计算出的地面能为-0.597原子单元，如果排除质子的动能项，则核对间距离为1.997原子单位，与量子化学计算中报告的精确值一致。如果包括质子的动力学项，则地面能为-0.592原子单元，其核距离距离为2.05原子单元。在JES中观察到能量共享，我们发现JES在核动能释放方面的峰值（KER）在$ 2 \ sim4 $ eV之内，这与前两个维度计算（超过10 eV）不同，但与报道的实验值接近。方位角上投影的能量分布表明，电子和质子倾向于在激光脉冲极化方向上解离。
The dissociative ionization of $H_2^+$ in a linearly polarized, 400 nm laser pulse is simulated by solving a three-particle time-dependent Schrödinger equation in full dimensionality without using any data from quantum chemistry computation. The joint energy spectrum (JES) is computed using a time-dependent surface flux (tSurff) method, the details of which are given. The calculated ground energy is -0.597 atomic units and internuclear distance is 1.997 atomic units if the kinetic energy term of protons is excluded, consistent with the reported precise values from quantum chemistry computation. If the kinetic term of the protons is included, the ground energy is -0.592 atomic units with an internuclear distance 2.05 atomic units. Energy sharing is observed in JES and we find peak of the JES with respect to nuclear kinetic energy release (KER) is within $2\sim4$ eV, which is different from the previous two dimensional computations (over 10 eV), but is close to the reported experimental values. The projected energy distribution on azimuth angles shows that the electron and the protons tend to dissociate in the direction of polarization of the laser pulse.
