caa a22 4500 465808557 CHVBK 20180323112109.0 cr unu---uuuuu 170327e19900301xx s 000 0 eng 10.1007/BF01160490 doi (NATIONALLICENCE)springer-10.1007/BF01160490 Partial-wave content of MO in a muffin-tin potential [Elektronische Daten] [I. Rubin, V. Lobach, B. Shul'gin] A "cell-like” form of the one-electron potential is often used in methods based on multiple scattering theory. Two approaches are proposed for the partial-wave analysis of the one-electron orbitals in the region between the scattering spheres: a one-center representation of the wave function near the atomic sphere and an orthogonalization of basis functions. Numerical results demonstrate the agreement between the two approaches, which allow us to analyze correctly the charge density distribution in interstices of the modelled crystal and the characteristic properties of the chemical bond in the crystal. The results for alkali-earth oxides with a large contribution from a covalent bond are especially convincing. Plenum Publishing Corporation, 1990 Rubin I. Ural Polytechnical Institute, USSR aut Lobach V. Ural Polytechnical Institute, USSR aut Shul'gin B. Ural Polytechnical Institute, USSR aut Theoretical and Experimental Chemistry Kluwer Academic Publishers 26/2(1990-03-01), 119-124 0040-5760 26:2<119 1990 26 11237 https://doi.org/10.1007/BF01160490 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF01160490 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Rubin I. Ural Polytechnical Institute, USSR aut NATIONALLICENCE 700 1- Lobach V. Ural Polytechnical Institute, USSR aut NATIONALLICENCE 700 1- Shul'gin B. Ural Polytechnical Institute, USSR aut NATIONALLICENCE 773 0- Theoretical and Experimental Chemistry Kluwer Academic Publishers 26/2(1990-03-01), 119-124 0040-5760 26:2<119 1990 26 11237 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer