Quantum chemistry

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Quantum chemistry, or molecular quantum mechanics, is a branch of physical chemistry which applies quantum mechanics to chemical systems to predict physical and chemical properties of molecules and materials. It often involves calculating electronic wave functions at the atomic level. These calculations make approximations to make simulations computationally feasible while capturing the relevant contributions to the computed wave functions and observable properties including the structures, spectra, and thermodynamics of a system. Quantum chemistry also covers the computation of quantum effects on molecular dynamics and chemical kinetics. Quantum chemistry studies focus on the electronic ground state and excited states of atoms, molecules, and ions. Such calculations allow chemical reactions to be described with respect to pathways, intermediates, and transition states. Spectroscopic properties may also be predicted. Typically, such studies assume the electronic wave function is adiabatically...

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