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978-3-8439-1363-8, Reihe Theoretische Chemie

Tim Hangele
Relativistic Energy-consistent Pseudopotentials for Superheavy Elements Including Quantum Electrodynamic Effects

189 Seiten, Dissertation Universität Köln (2013), Softcover, A5

Zusammenfassung / Abstract

In this thesis two sets of relativistic energy-consistent pseudopotentials for the superheavy elements with nuclear charges of 111 to 120 have been adjusted. The first set of pseudopotentials, which is only available for the elements 111 to 118, has been adjusted to multiconfigurational Dirac-Hartree-Fock calculations based on the Dirac-Coulomb Hamiltonian, including perturbative corrections for the frequency-independent Breit interaction. The reference data, to which the second set of pseudopotentials was adjusted, includes the frequency-dependent Breit interaction and, additionally, quantum electrodynamic effects of lowest-order, i.e. vacuum polarization and electron self-energy. The core includes 92 electrons for all adjusted pseudopotentials. The pseudopotential parameters were fitted in two-component multiconfigurational Hartree-Fock calculations in the intermediate coupling scheme to total valence energies of 131 to 797 J levels arising from 31 to 62 nonrelativistic configurations including also highly ionized and anionic states. A fitting accuracy clearly below 0.02 eV for the nonrelativistic configurations could be achieved. Furthermore, primitive one- and two-component basis sets as well as general contractions of those with double- to quadruple-zeta quality were obtained. The mean absolute errors of the pseudopotentials were tested for excitation energies, ionization potentials, and electron affinities to amount to at most 80 1/cm in relativistic highly correlated atomic Fock space coupled cluster calculations. Additionally, the accuracy of molecular properties could be proven in one- and two-component Hartree-Fock and correlated calculations for three sets of molecules. Finally, the savings of computing time using the adjusted pseudopotentials could be demonstrated.