Vibrational effects on polarizability: insights from normal mode analysis

The performance of sensing and optical devices is closely linked to the molecular polarizability response, a property significantly influenced by the polarizability tensor’s isotropic and anisotropic components. In this study, we investigate the impact of vibrational motion on polarizability. We analyze how intramolecular vibrations affect the polar properties of molecules commonly employed in refrigerants and gas detection technologies. Our computational estimates align well with experimental data. It is revealed that vibrational effects can introduce uncertainties of up to 6% in sensing devices and 50% in optical devices due to nuclear oscillations. Furthermore, normal mode analysis highlights specific vibrational modes that enhance molecular polarizability.