X-ray atomic scattering factors of low- Z ions with a core hole

Short and intense x-ray pulses may be used for atomic-resolution diffraction imaging of single biological molecules. One of the dominant damage mechanisms is atomic ionization, resulting in a large fraction of atoms with core holes. We calculated the atomic scattering factor of atoms with atomic charge numbers between 3 and 10 in different ionization states with and without a core hole. Our results show that orbital occupation and the change of the orbitals upon core ionization (core relaxation) have a significant impact on the diffraction pattern.

[1]  R. H. Pratt,et al.  The validity of form-factor, modified-form-factor and anomalous-scattering-factor approximations in elastic scattering calculations , 1995 .

[2]  R. London,et al.  Pulse requirements for x-ray diffraction imaging of single biological molecules. , 2005, Physical review. E, Statistical, nonlinear, and soft matter physics.

[3]  J. Hajdu,et al.  Potential for biomolecular imaging with femtosecond X-ray pulses , 2000, Nature.

[4]  H. Ågren,et al.  Relaxation and correlation contributions to molecular double core ionization energies , 1993 .

[5]  Hans Ågren,et al.  Efficient optimization of large scale MCSCF wave functions with a restricted step algorithm , 1987 .

[6]  Trygve Helgaker,et al.  Molecular Electronic-Structure Theory: Helgaker/Molecular Electronic-Structure Theory , 2000 .

[7]  A. Kirfel,et al.  New analytical scattering‐factor functions for free atoms and ions , 1995 .

[8]  P. Löwdin.  Quantum Theory of Many-Particle Systems. I. Physical Interpretations by Means of Density Matrices, Natural Spin-Orbitals, and Convergence Problems in the Method of Configurational Interaction , 1955 .

[9]  H. Ågren,et al.  A theoretical study of x‐ray photoelectron spectra of model molecules for polymethylmethacrylate , 1991 .

[10]  E. J. Mcguire.  K -Shell Auger Transition Rates and Fluorescence Yields for Elements Be-Ar , 1969 .

[11]  John Arents,et al.  Atomic Structure Calculations , 1964 .

[12]  T. N. Bhat,et al.  The Protein Data Bank , 2000, Nucleic Acids Res..

[13]  Dmitri A. Verner,et al.  SUBSHELL PHOTOIONIZATION CROSS-SECTIONS AND IONIZATION ENERGIES OF ATOMS AND IONS FROM HE TO ZN , 1993 .

[14]  W. Franz.  Streuung harter Strahlung durch gebundene Elektronen , 1935 .

[15]  Jeppe Olsen,et al.  Determinant based configuration interaction algorithms for complete and restricted configuration interaction spaces , 1988 .

[16]  Abraham Szoke,et al.  Dynamics of biological molecules irradiated by short x-ray pulses. , 2004, Physical review. E, Statistical, nonlinear, and soft matter physics.

[17]  F. J. Smith,et al.  Recommended Data on the Electron Impact Ionization of Atoms and Ions: Fluorine to Nickel , 1988 .