Effects of molecular potential and geometry on atomic core-level photoemission over an extended energy range - the case study of CO molecule

28th International Conference on Photonic, Electronic and Atomic Collisions

Kukk, E.^1 ; Ayuso, D.^2 ; Thomas, T.D.^3 ; Decleva, P.^4 ; Patanen, M.^5 ; Argenti, L.^2 ; Plésiat, E.^2 ; Palacios, A.^2 ; Kooser, K.^1 ; Travnikova, O.^5 ; Mondal, S.^6 ; Kimura, M.^6 ; Sakai, K.^6 ; Miron, C.^5 ; Martín, F.^3,7 ; Ueda, K.^6

Department of Physics and Astronomy, University of Turku, Turku

20014, Finland^1

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

28049, Spain^2

Department of Chemistry, Oregon State University, Corvallis

OR

97330, United States^3

Dipartimento di Scienze Chimiche, Università di Trieste, CNR-IOM, Trieste

34127, Italy^4

Synchrotron SOLEIL, L'Orme des Merisiers, Saint-Aubin, Gif-sur-Yvette cedex

91192, France^5

Institute of Multidisciplinary Research for Advanced Materials, Tohoku University, Sendai

980-8577, Japan^6

Instituto Madrileño de Estudios Avanzados en Nanociencia, Cantoblanco, Madrid

28049, Spain^7

关键词: DFT calculation;    Energy ranges;    Extended range;    Molecular geometries;    Molecular potential;    Photoelectron spectrum;    Single molecule;    Theoretical study;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/488/2/022040/pdf
DOI  :  10.1088/1742-6596/488/2/022040

来源: IOP

【 摘 要 】

We report an experimental and theoretical study of single-molecule inner-shell photoemission over an extended range of photon energies. The vibrational ratios v=1/v=0 from the C 1s photoelectron spectra, although mostly determined by the bond length change, are shown to be affected also by photoelectron recoil and scattering on the neighboring oxygen atom. Density functional theory is used to encompass all these effect in unified treatment. It is also demonstrated that the DFT calculations can be used as a means to extract dynamic and static molecular geometry values.