caa a22 4500 465818757 CHVBK 20180323112129.0 cr unu---uuuuu 170327e19901101xx s 000 0 eng 10.1007/BF00528879 doi (NATIONALLICENCE)springer-10.1007/BF00528879 Relativistic perturbation theory of chemical properties [Elektronische Daten] [A. Rutkowski, W. Schwarz] Summary: Double perturbation theory is developed for the case where relativity is one perturbation and the other perturbation describes a chemically interesting observable such as molecular structure, force constant or polarizability. Relativity is treated according to Rutkowski's nonsingular perturbation approach. Expressions for four-component and two-component wave-functions and for the Hartree-Fock approximation are given. The method is applied analytically to the relativistic corrections of the electric polarizability of the H atom, and algebraically to the potential curve of the H 2 + molecule. Second and third order double perturbation interchange relations are numerically verified. In the present formalism, terms up to third order are needed to qualitatively understand the relativistic corrections of chemical observables. Springer-Verlag, 1990 Double perturbation theory nationallicence Relativistic corrections nationallicence H2+ nationallicence Polarizability of H nationallicence Rutkowski A. Theoretische Chemie, Universität Siegen, POB 10 12 40, D-5900, Siegen, Germany aut Schwarz W. Theoretische Chemie, Universität Siegen, POB 10 12 40, D-5900, Siegen, Germany aut Theoretica chimica acta Springer-Verlag 76/6(1990-11-01), 391-410 0040-5744 76:6<391 1990 76 214 https://doi.org/10.1007/BF00528879 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/BF00528879 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Rutkowski A. Theoretische Chemie, Universität Siegen, POB 10 12 40, D-5900, Siegen, Germany aut NATIONALLICENCE 700 1- Schwarz W. Theoretische Chemie, Universität Siegen, POB 10 12 40, D-5900, Siegen, Germany aut NATIONALLICENCE 773 0- Theoretica chimica acta Springer-Verlag 76/6(1990-11-01), 391-410 0040-5744 76:6<391 1990 76 214 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer