随着高亮超快x射线自由电子激光（XFEL）在原子分子物理学科上的广泛应用，人们开始逐渐认识到非线性共振俄歇电子谱（NRAS）是研究XFEL与原子分子相互作用过程中非线性物理效应的一种潜在的重要手段。鉴于实际XFEL实验工程的复杂性，先期的理论研究变得尤为重要和必要！本项目将从理论上系统研究XFEL与常见大气分子作用下的NRAS。涉及到分子芯壳层激发态的结构学，以及激光与分子相互作用动力学两大方面。具体包括（1）发展新方法计算双原子三原子分子芯壳层激发态的结构参数；（2）发展含时核波包动力学演化方案，用于计算分子的俄歇电子谱；（3）系统研究常见大气分子NRAS的演化规律，并且考虑到实际XFEL光源相干类型（自放大自发辐射型和种子型）；（4）系统研究分子体系初始状态为相干波包时的NRAS。该项目的完成将增加我们对分子NRAS的认识，为XFEL NRAS实验提供亟需的理论和参数。

With the broad application of intense and ultrashort x-ray free electron lasers (XFEL) in atomic and molecular physics, people gradually realize that nonlinear resonant Auger electron spectra (NRAS) could be an important potential tool to study the nonlinearity during the interactions of XFEL with atomic and molecules. Due to the complexities of XFEL experiments, it is quite important and necessary to start theoretical studies in advance. The present project focuses on the systematically theoretical investigations of NRAS of air molecules by XFEL. Both the structures of the core excited molecules and the dynamics during the laser and molecule interactions will be studied. Specifically, (1) developing new method to calculate the core excited structures of diatomic and triatomic molecules; (2) developing time dependent wave packet dynamic method to calculate Auger electron spectra of molecules; (3) systematically investigate the dynamic evolutions of the NRAS for air molecules, including the cases for both self amplified spontaneous emission FEL and seeded FEL; (4) systematically study the NRAS with initial condition of a coherent wave packet. The performance of this project will not only bring us the knowledge of NRAS of molecules, but also provide the XFEL NRAS experiments with clear instructions.