atomic orbital basis sets

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• Atomic orbital — The shapes of the first five atomic orbitals: 1s, 2s, 2px, 2py, and 2pz. The colors show the wave function phase. These are graphs of ψ(x,y,z) functions which depend on the coordinates of one electron. To see the elongated shape of ψ(x,y,z)2… …   Wikipedia

• STO-nG basis sets — STO nG basis sets are the minimal basis sets, where n represents the number of primitive Gaussian functions comprising a single basis set. For minimal basis sets, the core and valence orbitals are represented by same number primitive Gaussian fu …   Wikipedia

• Basis set (chemistry) — A basis set in chemistry is a set of functions used to create the molecular orbitals, which are expanded as a linear combination of such functions with the weights or coefficients to be determined. Usually these functions are atomic orbitals, in… …   Wikipedia

• Linear combination of atomic orbitals molecular orbital method — A linear combination of atomic orbitals or LCAO is a quantum superposition of atomic orbitals and a technique for calculating molecular orbitals in quantum chemistry [Huheey, James. Inorganic Chemistry:Principles of Structure and Reactivity ] .… …   Wikipedia

• Natural bond orbital — In 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… …   Wikipedia

• Slater-type orbital — Slater 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 [J.C. Slater, Atomic Shielding …   Wikipedia

• chemical bonding — ▪ chemistry Introduction       any of the interactions that account for the association of atoms into molecules, ions, crystals, and other stable species that make up the familiar substances of the everyday world. When atoms approach one another …   Universalium

• chemistry — /kem euh stree/, n., pl. chemistries. 1. the science that deals with the composition and properties of substances and various elementary forms of matter. Cf. element (def. 2). 2. chemical properties, reactions, phenomena, etc.: the chemistry of… …   Universalium

• Tight binding — Electronic structure methods Tight binding Nearly free electron model Hartree–Fock method Modern valence bond Generalized valence bond Møller–Plesset perturbat …   Wikipedia

• Electron — For other uses, see Electron (disambiguation). Electron Experiments with a Crookes tube first demonstrated the particle nature of electrons. In this illustration, the profile of the cross shaped target is projected against the tube face at right… …   Wikipedia

• 1s Slater-type function — A normalized 1s Slater type function is a function which has the form:psi {1s}(zeta, mathbf{r R}) = left(frac{zeta^3}{pi} ight)^{1 over 2} , e^{ zeta |mathbf{r R}. [cite book last = Attila Szabo and Neil S. Ostlund first = title = Modern Quantum… …   Wikipedia