Die Kristallstruktur des Calciumhydrogensulfat-Dihydrogensulfats – ein neuer Strukturtyp für schwefelsaure Hydrogensulfate

Extra-atomic Relaxation Energy — a New Physical Parameter Characterizing Chemical Bonding A new method is proposed for the determination of extra-atomic relaxation in chemical compounds. The extra-atomic relaxation is obtained as the difference between experimental and theoretical Auger parameters. The extra-atomic relaxation energy characterizes the chemical bondings ionicity of the atom under consideration with his surrounding atoms. The calculated extra-atomic relaxations are the additive function of the ligands of the atom studied. The increments of the additive scheme correlate with the ligand refraction. The method has been applied to solid compounds of the elements from Na to Cl, and to a number of free sulfur-, phosphorus-, silicon-and chlorinecontaining molecules. The obtained extra-atomic relaxation energies agree well with both calculated and direct experimental results. The application of the extra-atomic relaxation for determination of the effective atomic charge in hypothetical compounds is demonstrated for ArO₄.