多电子离子Auger过程和内壳光电离过程的理论研究

This project seeks to develop the saddle-point variation method and the saddle -point complex rotation method, and extend them from only be applied to the few-electron system to the multi-electron atomic system, so then study the level structure and the spectrum regularity of core-excited resonance states for more difficult multi-electron atomic system, it is innovatory. The theory of saddle-point full core plus correlation is proposed and the new program is compiled, and structure new total variational wave functions including vacancies, which are optimized and can be used to calculate multi-excited resonance states accurately. The saddle-point complex-rotation method is developed to calculate inner shell photoionizaiton cross sections of multi-electron ions, the resonance structure, outer field and relaxation effect are researched. Dipole polarizabilities and quadrupole polarizabilities of multi-electron systems are calculated accurately, regularities of dynamic polarizabilities varying with frequency are obtained so as to calculate main dispersion coefficients for the long range interaction between ions of different states. Spin-alignment-theory is developed, and multi-channel coupling effects are considered to research regularities of resonance shifts and Auger branching ratio, and competition mechanism of total Auger transitions and radiative transitions with nuclear charge. The experimental x-ray spectroscopy and Auger electron spectroscopy will be calibrated using accurate calculation results, which are expected to give new calibration for some lines not yet identified, and provide data support for experiments.

本项目力求发展鞍点变分方法和鞍点复数转动方法,将其从仅适用于少电子系统向适用于多电子原子系统扩展，从而研究难度更大的多电子原子系统内壳激发共振态的能级结构和光谱，有创新意义。发展鞍点全实加关联的理论方法和计算程序，构造加入空轨道的满壳加关联变分波函数，精确计算多重激发共振态。并发展鞍点复数转动方法，计算多电子离子内壳光电离截面，研究其共振结构、外场与迟豫效应等，并与其它理论方法作比较。精确计算多电子体系偶级极化率和四级极化率，掌握动力学极化率随频率变化的规律进而计算不同态离子之间长程相互作用的主要散射系数。发展自旋排列理论，并考虑多通道耦合效应，计算并研究这些内壳激发共振态能级、位移和Auger分支率的规律性，及Auger跃迁和辐射跃迁随核电荷变化的竞争机制等。利用精确计算的结果，对实验x射线光谱和Auger电子谱进行标定，预期会对一些尚未标识的谱线给出新标定，为实验提供数据支持。

复杂原子自电离共振态的研究是原子分子物理国际前沿课题之一。本项研究采用鞍点变分方法、鞍点复数转动方法、满壳加关联的方法和多组态Rayleigh-Ritz变分方法等系统地计算了更复杂的类铍、类硼、类碳离子自电离共振态的能级结构和光谱。采用鞍点复数转动方法对类硼离子内壳激发态的能级结构和俄歇电子能量、俄歇跃迁率、辐射跃迁率和寿命等进行了精确地计算。利用屏蔽的类氢公式计算了量子电动力学效应 (QED) 和高阶相对论效应，提高了计算精度。其特点是发展了自旋排列理论，并考虑了多通道耦合效应，计算并研究了这些内壳激发共振态能级、精细结构、位移和Auger分支率，及Auger跃迁和辐射跃迁随核电荷变化的竞争机制等。并指出和讨论了精细结构在标定同一量子态高根结构中的作用。利用精确计算的结果，对实验x射线光谱和Auger电子谱进行标定，为实验提供了数据支持。采用满壳加关联的方法计算了类铍离子激发态的相对论能量、精细结构和超精细结构，计算的超精细耦合常数与最新的实验数据附合得很好。从而将研究扩展到更复杂的多电子原子系统。进一步采用多组态Rayleigh-Ritz变分方法，首次对更复杂的类碳离子6电子原子系统能级结构和光谱进行了精确计算, 与实验数据符合得很好。研究结果为天体物理、受控核聚变、X射线激光等领域的研究将提供数据支持。我们还采用该方法精确计算了类铍离子基态的偶级极化率和特定频率的动力学偶级极化率。我们的计算结果和文献中采用Hylleraas基底的指数关联Gaussian函数的计算结果符合得很好，符合到四至五位有效数字。动力学偶级极化率的计算结果将有助于未来原子之间长程相互作用散射系数的计算。并采用含时密度泛函理论研究了原子分子对飞秒激光响应的电子离子动力学行为，光电离相关问题等，详细分析了双脉冲时间间隔对分子电离的影响规律。