Confined quantum systems: spectral properties of the atoms helium and lithium in a power series potential

The potential energy curve and the electron density distribution for low-lying electronic states of the helium and lithium atoms confined by an anisotropic harmonic oscillator potential have been studied for different confinement parameters (ω x , ω y , ω z ) by using the quantum chemical configuration interaction (CI) method employing a Cartesian anisotropic Gaussian basis set supplemented by a quantum chemical standard Cartesian Gaussian basis set, respectively. In the case of the helium atom full CI wavefunctions have been used, and in the case of the lithium atom multi-reference CI wavefunctions have been employed. The results for the two confined quantum systems are compared to each other: parabolic-and non-parabolic-type potential energy curves are observed for states of both atoms in different type harmonic oscillator confinement. The non-parabolic potentials always appear in pairs, one with a double minimum and the other with a sharp edge at the minimum. They result from the interaction of energetically nearby states of the same symmetry. The electron density distributions of the states of the two atoms show deformation from spherical symmetry according to the symmetry and strength of the confining potential at the position of the atoms. The electron distribution of the states having non-parabolic potential energy curves is strongly deformed and occasionally shows curvilinear nodal planes of parabolic shape.