Vibrationally resolved molecular frame photoelectron angular distributions of diatomic and polyatomic molecules

28th International Conference on Photonic, Electronic and Atomic Collisions

Plésiat, Etienne^1 ; Decleva, Piero^2 ; Martín, Fernando^1,3

Departamento de Química, Universidad Autónoma de Madrid, Madrid

28049, Spain^1

Dipartimento di Scienze Chimiche, Universita' di Trieste, Trieste

34127, Italy^2

Institute Madrileño de Estudios Avanzados en Nanociencia, Cantoblanco, Madrid

28049, Spain^3

关键词: Born-Oppenheimer approximation;    Diatomic molecules;    Fixed-in-space molecule;    Inner shell photoionization;    Nuclear motions;    Photoelectron angular distributions;    Polyatomic molecules;    Vibrationally resolved;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/488/2/022022/pdf
DOI  :  10.1088/1742-6596/488/2/022022

来源: IOP

【 摘 要 】

Vibrationally resolved molecular frame photoelectron angular distributions (MFPADs) of fixed-in-space molecules have been evaluated for diatomic and polyatomic molecules. Calculations have been performed by using an extension of the static-exchange density functional theory formerly developed by P. Decleva [1] and coworkers and extended in order to include the nuclear motion in the Born-Oppenheimer approximation. The method proved to be very accurate for diatomic molecules [2, 3, 5], particularly at high energy of the photoelectron. In this work, we present the results obtained for the inner shell photoionization of C2H2, NH3, CH4, CF4, BF3and SF6.