Simple correlated wave functions for the K--shell electrons of neutral atoms

D.M. MITNIK AND J.E. MIRAGLIA

Rosario, Argentina

Conferencia; XXIV International Conference on Photonic, Electronic and Atomic Collisions (ICPEAC); 2005

ICPEAC

Simple correlated wave functions considering two K-shell active electrons of neutral atoms from He to Xe are studied and compared with the Close Coupling method. The exact behaviors of the wave function at the electron-electron and electron-nucleus coalescence point (Kato cusp conditions) are rigorously observed. The agreement between the different methods is excellent. From the comparison with the rigorous CC method, it is concluded that our variational function yields a good description when expanded in coupled spherical harmonics. On the other hand, it provides a good test to the convergence of the partial waves expansion in the CC calculation. Since our variational functions have all the cusp conditions, it is useful to know how many partial waves are needed to fulfill these conditions.