Computational Analysis of Molecular Orbitals using DFT: A Theoretical Study

Density Functional Theory (DFT) has emerged as a powerful computational tool in quantum chemistry for analyzing the electronic structures of atoms and molecules. This paper presents a theoretical review and analysis of molecular orbitals using DFT methods, emphasizing the role of HOMO-LUMO gap, electron density distribution, and orbital hybridization. Through a synthesis of recent DFT-based studies, the review outlines how different functionals and basis sets impact molecular orbital visualization and chemical reactivity predictions.