论文标题
LIH分子高谐波生成光谱中的单电子量子动力学：分析由具有价值键键耦合的局部高斯波盒模型构建的电子的势能表面
Single-electron quantum dynamics in high-harmonic generation spectrum from LiH molecule: analysis of potential energy surfaces for electrons constructed from a model of localized Gaussian wave packets with valence-bond spin-coupling
论文作者
论文摘要
计算由强烈激光脉冲诱导的LIH分子的高谐波生成（HHG）光谱，并用由带有元素电子波数据包（EWP）模型构建的电子运动势能表面（EPES）分析，该模型具有带电位 - 键 - 键旋转的局部电子波数据包（EWP）。该分子具有两个价EPES，其结合能为0.39 Hartree和1.1 Hartree。实际上分配给LI 2S的弱结合价EPES上电子动力学的HHG频谱在第一个谐波处表现出主要的峰值，而无需高原和截止。这与振荡激光场下的游离电子光谱相比，与EPES的形状和深度相比。对H 1s的另一个价EPE具有更深的结合，因此波函数的总体轮廓与宽度的高斯与Li-H键长的长度相当。但是，概率密度振幅隧道的少量分数小于$ 10^{-3} $，从绑定电势中脱离了高波数，并且由于激光场的振荡，将零件重新组合到分子上。电子波函数的这一小部分是HHG的主要起源，该起源延长了50个谐波订单。激光场振荡引起的潜在井中的非线性动力学也有助于HHG高达30个谐波顺序。
High-harmonic generation (HHG) spectrum from a LiH molecule induced by an intense laser pulse is computed and analyzed with potential energy surfaces for electron motion (ePES) constructed from a model of localized electron wave packets (EWP) with valence-bond spin-coupling. The molecule has two valence ePES with binding energies of 0.39 hartree and 1.1 hartree. The HHG spectrum from an electron dynamics on the weaker bound valence ePES, virtually assigned to Li 2s, exhibits a dominant peak at the first harmonic without plateau and cut-off. This compares with the free electron spectrum under oscillating laser field and is comprehensive with the shape and depth of the ePES. The other valence ePES, assingned to H 1s, is deeper bound such that the overall profile of the wave function is well approximated by a Gaussian of the width comparable to the Li-H bond length. However, a small fraction, less than $10^{-3}$, of the probability density amplitude tunnels out from the bound potential with high wave number, and spreads over tens of nm's with parts recombining to the molecule due to the laser field oscillation. This minor portion of the electronic wave function is the major origin of the HHG extending up to 50 harmonic orders. Nonlinear dynamics within the potential well induced by the laser field oscillation also contributes to the HHG up to 30 harmonic orders.
