Photoionization of open-shell halogen atoms endohedrally confined in C60

30th International Conference on Photonic, Electronic, and Atomic Collisions

Shields, Dakota^1 ; De, Ruma^1 ; Madjet, Mohamed^2 ; Manson, Steven T.^3 ; Chakraborty, Himadri^1

Department of Natural Sciences, D.L. Hubbard Center for Innovation and Entrepreneurship, Northwest Missouri State University, Maryville

MO

64468, United States^1

Qatar Environment and Energy Research Institute, Hamad Bin Khalifa University, Qatar Foundation, Doha, Qatar^2

Department of Physics and Astronomy, Georgia State University, Atlanta

GA

30303, United States^3

关键词: Endo-fullerenes;    Halogen atoms;    Ionization parameter;    Local density functional;    Open-shell;    Spherical potentials;    Time dependent;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/875/5/042004/pdf
DOI  :  10.1088/1742-6596/875/5/042004

来源: IOP

【 摘 要 】

Synopsis Dipole photoionization of atomically open-shell halogen-endofullerenes Cl,Br,I@C60 are calculated using time-dependent local density functional theory and a spherical potential model. Hybridization of the valence np orbital of the atom with a C60 p orbital is found to strongly modify the ionization parameters.