On the nonlinear electrical properties of molecules in confined spaces - From cylindrical harmonic potential to carbon nanotube cages

- The electrical properties of diatomic molecules in spatial confinement are analyzed.
- Comparison between different confinement models is performed.
- Spatial confinement strongly influences the electric properties of analyzed molecules.
- Model potential adequately represents non-polarizable molecular cages.
- The presence of carbon nanotubes modifies analyzed properties the most significantly.

In this contribution, the effect of spatial confinement on the linear and nonlinear electrical properties of LiF, LiH, HF and HCl is analyzed based on the results of ab initio quantum chemical calculations. Central to this study is the comparison of different models of spatial confinement. The harmonic oscillator potential of cylindrical symmetry as well as a more sophisticated model, based on the supermolecular approximation, are applied in order to establish the correspondence between the real chemical environment and their approximate representation in the form of analytical potential. In the case of supermolecular approach, the molecular cages are represented by carbon nanotubes and nanotube-like helium clusters. The results of calculations show that the spatial confinement strongly influences the electric properties of investigated molecules.