Electron configurationIn atomic physics and quantum chemistry, the electron configuration is the distribution of electrons of an atom or molecule (or other physical structure) in atomic or molecular orbitals. For example, the electron configuration of the neon atom is 1s2 2s2 2p6, meaning that the 1s, 2s and 2p subshells are occupied by 2, 2 and 6 electrons respectively. Electronic configurations describe each electron as moving independently in an orbital, in an average field created by all other orbitals.
Electron shellIn chemistry and atomic physics, an electron shell may be thought of as an orbit that electrons follow around an atom's nucleus. The closest shell to the nucleus is called the "1 shell" (also called the "K shell"), followed by the "2 shell" (or "L shell"), then the "3 shell" (or "M shell"), and so on farther and farther from the nucleus. The shells correspond to the principal quantum numbers (n = 1, 2, 3, 4 ...) or are labeled alphabetically with the letters used in X-ray notation (K, L, M, ...).
Hund's rule of maximum multiplicityHund's rule of maximum multiplicity is a rule based on observation of atomic spectra, which is used to predict the ground state of an atom or molecule with one or more open electronic shells. The rule states that for a given electron configuration, the lowest energy term is the one with the greatest value of spin multiplicity. This implies that if two or more orbitals of equal energy are available, electrons will occupy them singly before filling them in pairs.
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.
Atomic orbitalIn atomic theory and quantum mechanics, an atomic orbital (ˈɔːrbɪtəl) is a function describing the location and wave-like behavior of an electron in an atom. This function can be used to calculate the probability of finding any electron of an atom in any specific region around the atom's nucleus. The term atomic orbital may also refer to the physical region or space where the electron can be calculated to be present, as predicted by the particular mathematical form of the orbital.
Quantum mechanicsQuantum mechanics is a fundamental theory in physics that provides a description of the physical properties of nature at the scale of atoms and subatomic particles. It is the foundation of all quantum physics including quantum chemistry, quantum field theory, quantum technology, and quantum information science. Classical physics, the collection of theories that existed before the advent of quantum mechanics, describes many aspects of nature at an ordinary (macroscopic) scale, but is not sufficient for describing them at small (atomic and subatomic) scales.
Atomic nucleusThe atomic nucleus is the small, dense region consisting of protons and neutrons at the center of an atom, discovered in 1911 by Ernest Rutherford based on the 1909 Geiger–Marsden gold foil experiment. After the discovery of the neutron in 1932, models for a nucleus composed of protons and neutrons were quickly developed by Dmitri Ivanenko and Werner Heisenberg. An atom is composed of a positively charged nucleus, with a cloud of negatively charged electrons surrounding it, bound together by electrostatic force.
Energy levelA quantum mechanical system or particle that is bound—that is, confined spatially—can only take on certain discrete values of energy, called energy levels. This contrasts with classical particles, which can have any amount of energy. The term is commonly used for the energy levels of the electrons in atoms, ions, or molecules, which are bound by the electric field of the nucleus, but can also refer to energy levels of nuclei or vibrational or rotational energy levels in molecules.
Pauli exclusion principleIn quantum mechanics, the Pauli exclusion principle states that two or more identical particles with half-integer spins (i.e. fermions) cannot occupy the same quantum state within a quantum system simultaneously. This principle was formulated by Austrian physicist Wolfgang Pauli in 1925 for electrons, and later extended to all fermions with his spin–statistics theorem of 1940.
Quantum numberIn quantum physics and chemistry, quantum numbers describe values of conserved quantities in the dynamics of a quantum system. Quantum numbers correspond to eigenvalues of operators that commute with the Hamiltonian—quantities that can be known with precision at the same time as the system's energy—and their corresponding eigenspaces. Together, a specification of all of the quantum numbers of a quantum system fully characterize a basis state of the system, and can in principle be measured together.
Periodic tableThe periodic table, also known as the periodic table of the elements, arranges the chemical elements into rows ("periods") and columns ("groups"). It is an organizing icon of chemistry and is widely used in physics and other sciences. It is a depiction of the periodic law, which says that when the elements are arranged in order of their atomic numbers an approximate recurrence of their properties is evident. The table is divided into four roughly rectangular areas called blocks.
Introduction to quantum mechanicsQuantum 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. Classical physics is still used in much of modern science and technology. However, towards the end of the 19th century, scientists discovered phenomena in both the large (macro) and the small (micro) worlds that classical physics could not explain.
Linear combination of atomic orbitalsA linear combination of atomic orbitals or LCAO is a quantum superposition of atomic orbitals and a technique for calculating molecular orbitals in quantum chemistry. In quantum mechanics, electron configurations of atoms are described as wavefunctions. In a mathematical sense, these wave functions are the basis set of functions, the basis functions, which describe the electrons of a given atom. In chemical reactions, orbital wavefunctions are modified, i.e.
Molecular orbital theoryIn chemistry, molecular orbital theory (MO theory or MOT) is a method for describing the electronic structure of molecules using quantum mechanics. It was proposed early in the 20th century. In molecular orbital theory, electrons in a molecule are not assigned to individual chemical bonds between atoms, but are treated as moving under the influence of the atomic nuclei in the whole molecule. Quantum mechanics describes the spatial and energetic properties of electrons as molecular orbitals that surround two or more atoms in a molecule and contain valence electrons between atoms.
Antibonding molecular orbitalIn theoretical chemistry, an antibonding orbital is a type of molecular orbital that weakens the chemical bond between two atoms and helps to raise the energy of the molecule relative to the separated atoms. Such an orbital has one or more nodes in the bonding region between the nuclei. The density of the electrons in the orbital is concentrated outside the bonding region and acts to pull one nucleus away from the other and tends to cause mutual repulsion between the two atoms.
Gaussian orbitalIn computational chemistry and molecular physics, Gaussian orbitals (also known as Gaussian type orbitals, GTOs or Gaussians) are functions used as atomic orbitals in the LCAO method for the representation of electron orbitals in molecules and numerous properties that depend on these. The use of Gaussian orbitals in electronic structure theory (instead of the more physical Slater-type orbitals) was first proposed by Boys in 1950.
Hydrogen-like atomA hydrogen-like atom (or hydrogenic atom) is any atom or ion with a single valence electron. These atoms are isoelectronic with hydrogen. Examples of hydrogen-like atoms include, but are not limited to, hydrogen itself, all alkali metals such as Rb and Cs, singly ionized alkaline earth metals such as Ca+ and Sr+ and other ions such as He+, Li2+, and Be3+ and isotopes of any of the above. A hydrogen-like atom includes a positively charged core consisting of the atomic nucleus and any core electrons as well as a single valence electron.
Slater-type orbitalSlater-type orbitals (STOs) are functions used as atomic orbitals in the linear combination of atomic orbitals molecular orbital method. They are named after the physicist John C. Slater, who introduced them in 1930. They possess exponential decay at long range and Kato's cusp condition at short range (when combined as hydrogen-like atom functions, i.e. the analytical solutions of the stationary Schrödinger equation for one electron atoms). Unlike the hydrogen-like ("hydrogenic") Schrödinger orbitals, STOs have no radial nodes (neither do Gaussian-type orbitals).
Term symbolIn atomic physics, a term symbol is an abbreviated description of the total spin and orbital angular momentum quantum numbers of the electrons in a multi-electron atom. So while the word symbol suggests otherwise, it represents an actual value of a physical quantity. For a given electron configuration of an atom, its state depends also on its total angular momentum, including spin and orbital components, which are specified by the term symbol.
Degenerate energy levelsIn quantum mechanics, an energy level is degenerate if it corresponds to two or more different measurable states of a quantum system. Conversely, two or more different states of a quantum mechanical system are said to be degenerate if they give the same value of energy upon measurement. The number of different states corresponding to a particular energy level is known as the degree of degeneracy (or simply the degeneracy) of the level.
