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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.
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 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.
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.
Molecular physics is concerned with atomic processes in molecules, but it is additionally concerned with effects due to the molecular structure. Additionally to the electronic excitation states which are known from atoms, molecules are able to rotate and to vibrate. These rotations and vibrations are quantized; there are discrete energy levels.
Applications of quantum mechanics include explaining phenomena found in nature as well as developing technologies that rely upon quantum effects, like integrated circuits and lasers. [note 1] Quantum mechanics is also critically important for understanding how individual atoms are joined by covalent bonds to form molecules.
This rigorous approach is known as the Hartree–Fock method for molecules although it had its origins in calculations on atoms. In calculations on molecules, the molecular orbitals are expanded in terms of an atomic orbital basis set, leading to the Roothaan equations. [15] This led to the development of many ab initio quantum chemistry methods.
In addition to electronic quantum states, molecules have internal degrees of freedom corresponding to rotational and vibrational motion. At appreciable temperatures, many of these new motional modes are excited, resulting in constant motion as seen above. Molecular physics is the study of the physical properties of molecules and molecular dynamics.