Electrical and Optical Properties of Molecules: A Comprehensive Theoretical and Computational Investigation

Abstract

The electrical and optical properties of molecules represent fundamental characteristics that govern their behaviour in electronic devices, photonic applications, and biological systems. This comprehensive investigation examines the theoretical foundations and computational methodologies employed to understand and predict molecular electrical conductivity, polarisability, and optical transitions. Through a systematic analysis of quantum mechanical approaches, including density functional theory and time-dependent density functional theory, we explore the intricate relationships between molecular structure and electronic properties. The study demonstrates that molecular polarisability serves as a crucial descriptor for electrical conductance in organic molecular circuits.