Core excited Ne ∗(1s −1nℓ) atoms inside bulk Ne

Abstract

The energy of core-excited Ne ∗(1s −1 nℓ) atoms inside bulk Ne is computed using a joint pseudopotential-wave packet propagation approach. Special care is taken to ensure the proper dielectric properties of bulk Ne together with its 3D-geometric structure. Results are compared with available X-ray absorption experimental results on the (1s −1 np) excitons. Analysis of the state energy and of the wave-function of the excited nℓ electron allows to define two different regimes for the perturbation of the outer nℓ electron by the neighbouring Ne atoms in the crystal: confinement in the cage formed by the first Ne neighbours for low-lying states and Rydberg states in a screened Coulomb potential for the higher-lying states. An effective screened spherically symmetric potential representing well the electron–hole interaction in the Ne ∗(1s −1 nℓ) atoms inside bulk Ne is proposed, based on the analysis of the present 3D-modelling.