On the directional character of orbital compression: A model study of the electric properties of LiH-(He)n complexes

- The electric properties of spatially confined LiH molecule are studied.
- The effect of orbital compression is modeled by the helium atoms probes.
- Spatial restriction causes a diverse changes in electrical response of LiH.
- The anisotropic nature of exchange-repulsion energy has been disclosed.

In this study the influence of directional character of the orbital compression on the exchange-repulsion energy as well as linear and nonlinear electric properties of lithium hydride was analyzed. In order to elucidate the effect of orbital compression anisotropy on the properties in question the supermolecular approximation has been employed. Within this approach various number of helium atom probes, at different orientations and distances from the LiH molecule, have been used to represent the chemical confining environment. The results of highly accurate ab initio calculations indicate that the investigated quantities strongly depend on the topology of confining environment.