Describing ionization of small molecules with a Gaussian and B-Splines Mixed Basis (GABS)

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

González-Vázquez, Jesús^1 ; Klinker, Markus^1 ; Marante, Carlos^1 ; Argenti, Luca^1 ; Corral, Inés^1 ; Martín, Fernando^1,2

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

28049, Spain^1

Instituto Madrileo de Estudios Avanzados en Nanociencia (IMDEA-Nanociencia), Cantoblanco Madrid

28049, Spain^2

关键词: B spline functions;    B splines;    Ejected electrons;    Gaussians;    Small molecules;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/635/11/112110/pdf
DOI  :  10.1088/1742-6596/635/11/112110

来源: IOP

【 摘 要 】

An interface between quantum chemistry electronic structure and scattering electronic theory was developed for representing the ionization of molecules. This description is achieved by creating a mix of Gaussian and B-spline functions (GABS) for the ejected electron and standard multiconfigurational methodology for the remaining bounded ones.