Quantum Chemistry and Electronic Structure
Quantum chemistry explains chemistry from the behavior of electrons. It asks why atoms bond, why molecules have shape, why reactions require activation energy, why light is absorbed at particular frequencies, why radicals behave differently from closed-shell molecules, why metals have unusual electronic states, why molecular orbitals matter, and why small changes in electron distribution can produce large changes in chemical behavior. This article introduces quantum chemistry and electronic structure through wavefunctions, Hamiltonians, the Schrödinger equation, the Born-Oppenheimer approximation, molecular orbitals, electron density, Hartree-Fock theory, electron correlation, configuration interaction, perturbation theory, coupled-cluster theory, density functional theory, basis sets, geometry optimization, vibrational frequencies, excited states, spin, solvation, benchmarking, uncertainty, and reproducible computational workflows.









