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Quantum chemistry, also called molecular quantum mechanics, is a branch of physical chemistry focused on the application of quantum mechanics to chemical systems, particularly towards the quantum-mechanical calculation of electronic contributions to physical and chemical properties of molecules, materials, and solutions at the atomic level. [1]
Quantum mechanics is the study of matter and its interactions with energy on the scale of atomic and subatomic particles.By contrast, classical physics explains matter and energy only on a scale familiar to human experience, including the behavior of astronomical bodies such as the moon.
Quantum mechanics is a fundamental theory that describes the behavior of nature at and below the scale of atoms. [2]: 1.1 It is the foundation of all quantum physics, which includes quantum chemistry, quantum field theory, quantum technology, and quantum information science. Quantum mechanics can describe many systems that classical physics cannot.
In quantum chemistry, the quantum theory of atoms in molecules (QTAIM), sometimes referred to as atoms in molecules (AIM), is a model of molecular and condensed matter electronic systems (such as crystals) in which the principal objects of molecular structure - atoms and bonds - are natural expressions of a system's observable electron density distribution function.
The application of quantum mechanics to chemistry is known as quantum chemistry. Quantum mechanics can also provide quantitative insight into ionic and covalent bonding processes by explicitly showing which molecules are energetically favorable to which others and the magnitudes of the energies involved. [1]
11.2 Introduction to Quantum Mechanics with Applications to Chemistry 11.3 Valence 11.4 The Nature of the Chemical Bond and the Structure of Molecules and Crystals; An Introduction to Modern Structural Chemistry
Departure from classical mechanics: Schrödinger versus Newton equations; model systems: particle-in-box, harmonic oscillator, rigid rotor, and hydrogen atom; approximation methods: perturbation and variational methods; many-electron atoms, spin, and Pauli principle, chemical bonding.
Molecular physics, while closely related to atomic physics, also overlaps greatly with theoretical chemistry, physical chemistry and chemical physics. [4] Both subfields are primarily concerned with electronic structure and the dynamical processes by which these arrangements change. Generally this work involves using quantum mechanics.