Natural bond orbitalIn quantum chemistry, a natural bond orbital or NBO is a calculated bonding orbital with maximum electron density. The NBOs are one of a sequence of natural localized orbital sets that include "natural atomic orbitals" (NAO), "natural hybrid orbitals" (NHO), "natural bonding orbitals" (NBO) and "natural (semi-)localized molecular orbitals" (NLMO). These natural localized sets are intermediate between basis atomic orbitals (AO) and molecular orbitals (MO): Atomic orbital → NAO → NHO → NBO → NLMO → Molecular orbital Natural (localized) orbitals are used in computational chemistry to calculate the distribution of electron density in atoms and in bonds between atoms.
Molecular orbitalIn chemistry, a molecular orbital (ɒrbədl) is a mathematical function describing the location and wave-like behavior of an electron in a molecule. This function can be used to calculate chemical and physical properties such as the probability of finding an electron in any specific region. The terms atomic orbital and molecular orbital were introduced by Robert S. Mulliken in 1932 to mean one-electron orbital wave functions. At an elementary level, they are used to describe the region of space in which a function has a significant amplitude.
Spin–statistics theoremIn quantum mechanics, the spin–statistics theorem relates the intrinsic spin of a particle (angular momentum not due to the orbital motion) to the particle statistics it obeys. In units of the reduced Planck constant ħ, all particles that move in 3 dimensions have either integer spin or half-integer spin. In a quantum system, a physical state is described by a state vector. A pair of distinct state vectors are physically equivalent if they differ only by an overall phase factor, ignoring other interactions.
Slater determinantIn quantum mechanics, a Slater determinant is an expression that describes the wave function of a multi-fermionic system. It satisfies anti-symmetry requirements, and consequently the Pauli principle, by changing sign upon exchange of two electrons (or other fermions). Only a small subset of all possible fermionic wave functions can be written as a single Slater determinant, but those form an important and useful subset because of their simplicity.
Coupling (physics)In physics, two objects are said to be coupled when they are interacting with each other. In classical mechanics, coupling is a connection between two oscillating systems, such as pendulums connected by a spring. The connection affects the oscillatory pattern of both objects. In particle physics, two particles are coupled if they are connected by one of the four fundamental forces. If two waves are able to transmit energy to each other, then these waves are said to be "coupled.
