A new approach for approximating the continuum wave functions for hydrogenic atoms with Gaussians basis sets is developed and tested. In this the plane wave is left unchanged and the distorting factor, represented by the ...

This work reports the formulation of Shannon entropy indices in terms of seniority numbers of the Slater determinants expanding an N-electron wave function. Numerical determinations of those indices prove that they provide ...

The aug-cc-pVTZ-J series of basis sets for indirect nuclear spin-spin coupling constants has been extended to the atoms B, Al, Si, P, and Cl. The basis sets were obtained according to the scheme previously described by ...

The description of the electron wavefunctions in atoms is generalized to the fractional Fourier series. This method introduces a continuous and infinite number of chirp basis sets with linear variation of the frequency to ...

The planar to three dimensional transition of Au13-nAgn clusters is investigated. To do so the low lying energy configurations for all possible concentrations (n values) are evaluated. Many thousands of possible conformations ...