Moseley Law for Atomic Orbital Exponents

Author:

Tchougréeff A. L.

Abstract

Abstract The piecewise linear dependence of orbital exponents $$\xi $$ characterizing either nonorthogonal Slater or orthogonal minimum atomic parameters/Moscow–Aachen–Paris (MAP) radial parts of atomic orbitals is theoretically derived from a plausible model of electronic subshell energy and compared with their values derived from a pragmatic Koga basis set covering the elements from H to Lr ($$Z = 103$$). So derived values of exponents as well follow piecewise linear laws as functions of the nuclear charge $$Z$$. The linear branches of the $$\xi $$ vs. $$Z$$ fairly follow the structure of the Periodic Table being specific for the segments of the $$Z$$ values corresponding to p-, d- and f-elements, respectively. In details, however, the parameters of the theoretical linear dependencies of orbital exponents $$\xi $$ on $$Z$$ and those derived from the pragmatic basis set (referred to as experimental) differ from each other which will be addressed elsewhere.

Publisher

Pleiades Publishing Ltd

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