An ab initio multiconfigurational description of core hole and shake up excited states in small molecules

29th International Conference on Photonic, Electronic, and Atomic Collisions

Corral, Inés^1 ; González-Vázquez, Jesús^1 ; Martín, Fernando^1

Departamento de Química, Universidad Autónoma de Madrid, Módulo 13, Cantoblanco, Madrid

28049, Spain^1

关键词: Ab initio;    Core hole;    Dynamic correlation;    Equilibrium geometries;    Multi reference configuration interactions;    Potential energy curves;    Small molecules;    Superexcited state;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/635/11/112111/pdf
DOI  :  10.1088/1742-6596/635/11/112111

来源: IOP

【 摘 要 】

In this contribution, equilibrium geometries and potential energy curves computed at the CASSCF level of theory for the core hole and shake up superexcited states of small size molecules will be presented. The effect of dynamic correlation on the description of these species will be discussed based on preliminary multireference configuration interaction energetics.