PROJECTS

Accurate wave functions for open-shell atoms including open d- and f-shell elements

PRINCIPAL INVESTIGATOR

PD Dr. Stephan Fritzsche Universität-GH Kassel Theoretische Physik Heinrich-Plett-Str.40 D-34132 Kassel +49 (0)561 804 4128 +49 (0)561 804 4006 fritzsch@physik.uni-kassel.de

PROJECT RESEARCH ASSISTANT

ABSTRACT

During recent years, the RATIP package has been found useful for studying the level structures and the behaviour of open shell atoms and ions. Today, therefore, this program is applied not only by several groups worldwide but also help provide theoretical (ab-initio) data for a large variety of atomic and ionic processes. However, a number of further improvements are still needed in order to make RATIP suitable for open d- and f-shell elements as well as for the study of inner-shell phenomena. Among several other requirements, the primary interest concerns, for instance, (i) an acceleration in the set-up of large Hamiltonian matrices, (ii) the incorporation of all dominant interactions into the self-consistent-field of the atom, as well as (iii) a higher accuracy in the quadrature of the interaction strengths and transition amplitudes. For many open-shell structures, an accuracy of about 10-10 ... 10-12 appears to be desirable. Therefore, the aim of the present project is to investigate new techniques which help generate accurate wave functions also for open d- and f-shell elements in the future.

PUBLICATIONS

H. Yoshida, J. Sasaki, Y. Kawabe, Y. Senba, A. De Fanis, M. Oura,
S. Fritzsche , I. P. Shazhina, N. M. Kabachnik and K. Ueda,
Study of second--step Auger transitions in Auger cascades following
1s --> 3p photoexcitation in Ne
J. Phys. B: At. Mol. Opt. Phys. B38, 465--86 (2005).

S. Fritzsche,
On the accuracy of valence--shell computations for heavy and
super--heavy elements
Eur. Phys. J. D33, 15--21 (2005).

J. Bieron, C. Froese Fischer, S. Fritzsche and K. Pachucki,
Lifetime and hyperfine structure of the ³D₂ state of radium
J. Phys. B: At. Mol. Opt. Phys. B37, L305--11 (2004).

A. Uvarov and S. Fritzsche;
Effects of the bead--bead potential on the restricted rotational
diffusion of nonrigid macromolecules
J. Chem. Phys. 121, 6561--6572  (2004).