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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 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.
The word quantum is the neuter singular of the Latin interrogative adjective quantus, meaning "how much"."Quanta", the neuter plural, short for "quanta of electricity" (electrons), was used in a 1902 article on the photoelectric effect by Philipp Lenard, who credited Hermann von Helmholtz for using the word in the area of electricity.
A common example of quantum numbers is the possible state of an electron in a central potential: (,,,), which corresponds to the eigenstate of observables (in terms of ), (magnitude of angular momentum), (angular momentum in -direction), and .
One particle: N particles: One dimension ^ = ^ + = + ^ = = ^ + (,,) = = + (,,) where the position of particle n is x n. = + = = +. (,) = /.There is a further restriction — the solution must not grow at infinity, so that it has either a finite L 2-norm (if it is a bound state) or a slowly diverging norm (if it is part of a continuum): [1] ‖ ‖ = | |.
Quantum materials is a label that has come to signify the area of condensed-matter physics formerly known as strongly correlated electronic systems. Although the field is broad, a unifying theme is the discovery and investigation of materials whose electronic properties cannot be understood with concepts from contemporary condensed-matter ...
Relativistic quantum chemistry combines relativistic mechanics with quantum chemistry to calculate elemental properties and structure, especially for the heavier elements of the periodic table. A prominent example is an explanation for the color of gold : due to relativistic effects, it is not silvery like most other metals.
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.