X-ray Spectroscopy

In recent years spectroscopy in the X-ray region has become increasingly prominent due to advances in the intensity and resolution obtainable with synchrotron radiation. Furthermore, the development of free electron lasers holds the promise of resolving ultrafast chemical processes at an atomic level. We are interested in the simulation of X-ray absorption and emission spectropscopy within the framework of density functional theory and time-dependent density functional theory. This includes:

  • The development of exhange-correlation functionals for X-ray absorption and emission calculations.

  • Extension to larger systems and heavier nuclei.

    Relevant Papers:

    Quantum chemical calculations of X-ray emission spectroscopy.
    J.D. Wadey and N.A. Besley
    J. Chem. Theory and Comput., 10, 4557 (2014).

    The role of Hartree-Fock exchange in the simulation of X-ray absorption spectra: A study of photoexcited [Fe(bpy)3]2+.
    G. Capano, T.J. Penfold, N.A. Besley, C.J. Milne, M. Reinhard, H. Rittmann-Frank, P. Glatzel, R. Abela, U. Rothlisberger, M. Chergui and I. Tavernelli
    Chem. Phys. Lett., 580, 179 (2013).

    Time-dependent density functional theory calculations of the near edge X-ray absorption fine structure of large systems.
    S.T. Skowron and N.A. Besley
    Theor. Chem. Acc., 131, 1267 (2012).

    Equation of motion coupled cluster theory calculations of the X-ray emission spectroscopy of water.
    N.A. Besley
    Chem. Phys. Lett., 542, 42 (2012).

    Time dependent density functional theory calculations of core electron spectroscopy.
    N.A. Besley and F.A. Asmuruf
    Phys. Chem. Chem. Phys., 12,12024 (2010).

    Time-dependent density functional theory calculations of near-edge X-ray absorption fine structure with short-range corrected functionals.
    N.A. Besley, M.J.G. Peach and D.J. Tozer
    Phys. Chem. Chem. Phys., 11,10350 (2009).

    Self-consistent-field calculations of core excited states.
    N.A. Besley, A.T.B. Gilbert and P.M.W. Gill
    J. Chem. Phys., 130,124308 (2009).