Electric properties of molecules confined by the spherical harmonic potential

Abstract

AbstractThe harmonic oscillator potential is very often used in quantum chemical studies of electric properties to model the effect of spatial confinement. In the vast majority of works, the harmonic potential of cylindrical symmetry was applied. Thus far, its spherical counterpart was used mainly to describe properties of spatially restricted atomic systems. Therefore, our main goal was to study the molecular electric properties in the presence of the spherically symmetric harmonic oscillator potential and to characterize the impact of the relative position of the considered molecules and spherical confinement on these properties. Moreover, we analyzed how the topology of confining environment affects the dipole moment and (hyper)polarizability, by comparing the results obtained in the spherical and cylindrical harmonic potential. Based on the conducted research, it was found that the position of the molecules relative to the spherical confinement strongly influences their electric properties. The observed trends of changes in the electric properties, caused by increasing the confinement strength, vary significantly. Moreover, it was shown that in the vast majority of cases, significant differences in the values of electric properties, obtained in the cylindrical and spherical confinement of a given strength, occur.