Fullerite C60 optical constants in the C 1s NEXAFS region

Using data on the absorption cross sections the refraction coefficient spectral dependence n(E) and the spectra of the remaining optical coefficients (reflection coefficient, phase shift, and atomic form factor) in the fullerite C60 C 1s near edge X-ray absorption fine structure (NEXAFS) region (280–350 eV) were determined. For the n(E) calculations the Kramers-Kronig integral relations (KKRs) were used. The KKR computations were performed using data on atomic carbon absorption cross sections in the 10–30000 eV range and on solid and gaseous C60 – in the 0–120 eV. Absorption cross section spectrum in the fullerite C60 C 1s NEXAFS region were measured.

Vanishing of the atomic form factor derivatives in non-spherical structural refinement – a key approximation scrutinized in the case of Hirshfeld atom refinement

When calculating derivatives of structure factors, there is one particular term (the derivatives of the atomic form factors) that will always be zero in the case of tabulated spherical atomic form factors. What happens if the form factors are non-spherical? The assumption that this particular term is very close to zero is generally made in non-spherical refinements (for example, implementations of Hirshfeld atom refinement or transferable aspherical atom models), unless the form factors are refinable parameters (for example multipole modelling). To evaluate this general approximation for one specific method, a numerical differentiation was implemented within the NoSpherA2 framework to calculate the derivatives of the structure factors in a Hirshfeld atom refinement directly as accurately as possible, thus bypassing the approximation altogether. Comparing wR 2 factors and atomic parameters, along with their uncertainties from the approximate and numerically differentiating refinements, it turns out that the impact of this approximation on the final crystallographic model is indeed negligible.

High-accuracy measurement of mass attenuation coefficients and the imaginary component of the atomic form factor of zinc from 8.51 keV to 11.59 keV, and X-ray absorption fine structure with investigation of zinc theory and nanostructure

High-accuracy X-ray mass attenuation coefficients were measured from the first X-ray Extended Range Technique (XERT)-like experiment at the Australian Synchrotron. Experimentally measured mass attenuation coefficients deviate by ∼50% from the theoretical values near the zinc absorption edge, suggesting that improvements in theoretical tabulations of mass attenuation coefficients are required to bring them into better agreement with experiment. Using these values the imaginary component of the atomic form factor of zinc was determined for all the measured photon energies. The zinc K-edge jump ratio and jump factor are determined and results raise significant questions regarding the definitions of quantities used and best practice for background subtraction prior to X-ray absorption fine-structure (XAFS) analysis. The XAFS analysis shows excellent agreement between the measured and tabulated values and yields bond lengths and nanostructure of zinc with uncertainties of from 0.1% to 0.3% or 0.003 Å to 0.008 Å. Significant variation from the reported crystal structure was observed, suggesting local dynamic motion of the standard crystal lattice. XAFS is sensitive to dynamic correlated motion and in principle is capable of observing local dynamic motion beyond the reach of conventional crystallography. These results for the zinc absorption coefficient, XAFS and structure are the most accurate structural refinements of zinc at room temperature.

Trigonometric identities inspired by the atomic form factor

We prove some trigonometric identities involving Chebyshev polynomials of the second kind. The identities were inspired by atomic form factor calculations. Generalizations of these identities, if found, will help to increase the numerical stability of atomic form factor calculations for highly excited states.

Calculation of The Imaginary Part of Atomic Form Factor For X-ray In Nickel

In the present study, we calculated the imaginary part of the x-ray scattering factor of nickel based on the principles of quantum mechanics to find a wave function that describes the electronic state of atoms by approximate methods, observed the study suggested that in both low energy values , and at high energy values , the imaginary part is approximately zero, this means that the electrons are intensely connected to the atom, where in the spectrum the photon energies are approximately equal to the electron bonding energy we note the study pointed out that the imaginary part of the atomic scattering factor become prominent and the electron becomes highly absorbent, the relative accuracy varies within range (0.03-0.22)%, and there was also a good agreement between the behavior we obtained for the imaginary part of the atomic scattering factor and the behavior that was calculated using other models. http://dx.doi.org/10.25130/tjps.23.2018.171

Eikonal-Glauber Thomas–Fermi model for atomic collisions with many-electron atoms for plasma applications

We have derived the universal eikonal-Glauber Thomas–Fermi model for atomic collision cross-sections with many-electron atoms, such as iron and tungsten atoms, including the influence of atomic screening in fusion devices and plasma technologies. The eikonal-Glauber method is employed to obtain the analytic expressions for the effective atomic charge, the scattering phase shift and the atomic cross-section in terms of the atomic form factor and the Mott–Massey screening parameter. The result shows that the effective atomic charge would be the same as the case of the net nuclear charge for the large momentum transfer domain and becomes zero without momentum transfer due to the influence of bound atomic electrons. It is shown that the eikonal scattering phase shift and the total eikonal-Glauber scattering cross-section increase with increasing charge number$Z$of the nucleus of the target atom. It is also found that the charge dependence of the total eikonal-Glauber scattering cross-section decreases with an increase of the scaled collision energy since the atomic form factor is small for large collision energies.

Новый подход к вычислению потенциальной энергии взаимодействия двух атомов

A Fourier component of the potential energy of interaction between two atoms has been presented as a polynomial of the biquadratic atomic form factor. A numerical calculation has been performed in the screened Coulomb potential approximation. It is demonstrated that the account for the Pauli principle leads to the occurrence of a potential barrier and an additional region of attraction of two atoms. This model is shown to agree qualitatively with the results of the density-functional-theory calculation.