Iterative partial equalization of orbital electronegativity – a rapid access to atomic charges

What is Solid State Chemistry? Preparative Methods. Characterization of Inorganic Solids: Application of Physical Techniques. Thermal Analysis. X-ray Diffraction. Point Groups, Space Groups and Crystal Structure. Descriptive Crystal Chemistry. Some Factors Which Influence Crystal Structure. Crystal Defects and Non-Stoichiometry. Solid Solutions. Interpretation of Phase Diagrams. Phase Transitions. Ionic Conductivity and Solid Electrolytes. Electronic Properties and Band Theory: Metals, Semiconductors, Inorganic Solids, Colour. Other Electrical Properties. Magnetic Properties. Optical Properties: Luminescence, Lasers. Glass. Cement and Concrete. Refractories. Organic Solid State Chemistry. Appendixes. Index.

Solid State Chemistry and its Applications

All of the x-ray emission wavelengths have recently been reevaluated and placed on a consistent \AA{}* scale. For most elements these data give a highly overdetermined set of equations for energy level differences, which have been solved by least-squares adjustment for each case. This procedure makes "best" use of all x-ray wavelength data, and also permits calculation of the probable error for each energy difference. Photoelectron measurements of absolute energy levels are more precise than x-ray absorption edge data. These have been used to establish the absolute scale for eighty-one elements and, in many cases, to provide additional energy level difference data. The x-ray absorption wavelengths were used for eight elements and ionization measurements for two; the remaining five were interpolated by a Moseley diagram involving the output values of energy levels from adjacent elements. Probable errors are listed on an absolute energy basis. In the original source of the present data, a table of energy levels in Rydberg units is given. Difference tables in volts, Rydbergs, and milli-\AA{}* wavelength units, with the respective probable errors, are also included there.

Reevaluation of x-ray atomic energy levels.

In this Review, we summarize recent work on modeling of organic/metal and organic/organic interfaces. Some of the models discussed have a semiempirical approach, that is, experimentally derived values are used in combination with theory, and others rely completely of calculations. The models are categorized according to the types of interfaces they apply to, and the strength of the interaction at the interface has been used as the main factor. We explain the basics of the models, their use, and give examples on how the models correlate with experimental results. We stress that given the complexity of organic/metal and organic/organic interface formation, it is crucial to know the exact way in which the interface was formed before choosing the model that is applicable, as none of the models presented covers the whole range of interface interaction strengths (weak physisorption to strong chemisorption).

Energy‐Level Alignment at Organic/Metal and Organic/Organic Interfaces

X-ray photoelectron spectroscopy: Towards reliable binding energy referencing

ESCA : atomic, molecular and solid state structure studied by means of electron spectroscopy

Carbon 1s energies are measured by ESCA for a series of aliphatic saturated compounds, carbonyl compounds, and some aromatic compounds. For convenient use in chemical structure analysis the binding energy shifts are correlated with a charge parameter obtained from electronegativity considerations. The shifts are also analyzed in terms of group shifts from which group electronegativities are derived. A comparison is made between the shifts in solid and gaseous samples and it is shown that solid state effects are small for non-ionic compounds. The observed shifts are then compared with results of semi-empirical and ab initio molecular orbital calculations on free molecules. The theoretical calculations are simplified by use of an electrostatic potential model.

https://iopscience.iop.org/article/10.1088/0031-8949/2/1-2/014/pdf

Molecular Spectroscopy by Means of ESCA III. Carbon compounds

Electron Spectroscopy and Chemical Binding

Binding energy of the "2p" electrons of silicon in various compounds

KLL Auger spectra for the light elements sodium (Z=11) and magnesium (Z=12) have been studied. All five lines predicted by the extremeLS coupling theory are observed. A comparison is made with intensities predicted by the inter-configuration interaction theory ofAsaad. Agreement is obtained for the transition intensities to the three differentKLL configurations; however, theory does not give correct relative intensities within the 2s2 2p4 configuration. The measured Auger energies are compared with those calculated from the semi-empirical expression ofAsaad andBurhop and modified byHornfeldt et al. Good agreement is obtained when we use electron binding energies measured by the ESCA method.

R. Nordberg

Papers

ESCA : atomic, molecular and solid state structure studied by means of electron spectroscopy

Molecular Spectroscopy by Means of ESCA III. Carbon compounds

Electron Spectroscopy and Chemical Binding

Binding energy of the "2p" electrons of silicon in various compounds

Auger spectra for elements of low atomic number