水分子快速电离轨道的非单调dc-Stark位移
Non-monotonic dc Stark shifts in the rapidly ionizing orbitals of the water molecule
摘要：
我们扩展了以前开发的水分子的斯塔克共振模型。该方法采用了使用球谐函数的单粒子轨道的分波展开。要找到的共振位置和衰减率，我们使用外部复杂的缩放方法，其中涉及到的径向变量的解析延续到复杂的平面，并产生一个非厄米哈密顿矩阵。本征值的实部提供谐振位置（并因此提供斯塔克位移），而虚部$-Γ/2$与衰减速率$Γ$相关，即，Breit-Wigner共振的半峰全宽。我们专注于三个最外层（价）轨道，因为它们主导电离过程。我们发现，在三个笛卡尔坐标方向的力，最快的电离轨道总是显示非单调斯塔克位移。对于沿分子轴的字段的情况下，我们也比较结果作为一个函数的球谐函数（$\ell_{\max}=3,4$）的数量。我们还比较了我们的结果，总的分子斯塔克位移的Hartree-Fock和耦合集群方法。
英文摘要：
We extend a previously developed model for the Stark resonances of the water molecule. The method employs a partial-wave expansion of the single-particle orbitals using spherical harmonics. To find the resonance positions and decay rates, we use the exterior complex scaling approach which involves the analytic continuation of the radial variable into the complex plane and yields a non-hermitian Hamiltonian matrix. The real part of the eigenvalues provides the resonance positions (and thus the Stark shifts), while the imaginary parts $-Γ/2$ are related to the decay rates $Γ$, i.e., the full-widths at half-maximum of the Breit-Wigner resonances. We focus on the three outermost (valence) orbitals, as they are dominating the ionization process. We find that for forces directed in the three Cartesian co-ordinates, the fastest ionizing orbital always displays a non-monotonic Stark shift. For the case of fields along the molecular axis we also compare results as a function of the number of spherical harmonics included ($\ell_{\max}=3,4$). We also compare our results to the total molecular Stark shifts for the Hartree-Fock and coupled cluster methods.
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