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A key example of this phenomenon is the spin–orbit interaction leading to shifts in an electron's atomic energy levels, due to electromagnetic interaction between the electron's magnetic dipole, its orbital motion, and the electrostatic field of the positively charged nucleus.
The Slater determinant arises from the consideration of a wave function for a collection of electrons, each with a wave function known as the spin-orbital (), where denotes the position and spin of a single electron. A Slater determinant containing two electrons with the same spin orbital would correspond to a wave function that is zero everywhere.
Spin is an intrinsic form of angular momentum carried by elementary particles, and thus by composite particles such as hadrons, atomic nuclei, and atoms. [1] [2]: 183–184 Spin is quantized, and accurate models for the interaction with spin require relativistic quantum mechanics or quantum field theory.
In quantum mechanics, an atomic orbital (/ ˈ ɔːr b ɪ t ə l / ⓘ) is a function describing the location and wave-like behavior of an electron in an atom. [1] This function describes an electron's charge distribution around the atom's nucleus, and can be used to calculate the probability of finding an electron in a specific region around ...
In computational chemistry, spin contamination is the artificial mixing of different electronic spin-states.This can occur when an approximate orbital-based wave function is represented in an unrestricted form – that is, when the spatial parts of α and β spin-orbitals are permitted to differ.
To obtain the overall wave function, these spin combinations have to be coupled with Eqs. (1) and (2). The resulting overall wave functions, called spin-orbitals, are written as Slater determinants. When the orbital wave function is symmetrical the spin one must be anti-symmetrical and vice versa.
A planar node can be described in an electromagnetic wave as the midpoint between crest and trough, which has zero magnitudes. In an s orbital, no nodes go through the nucleus, therefore the corresponding azimuthal quantum number ℓ takes the value of 0. In a p orbital, one node traverses the nucleus and therefore ℓ has the value of 1.
Unrestricted Hartree–Fock (UHF) theory is the most common molecular orbital method for open shell molecules where the number of electrons of each spin are not equal. While restricted Hartree–Fock theory uses a single molecular orbital twice, one multiplied by the α spin function and the other multiplied by the β spin function in the Slater determinant, unrestricted Hartree–Fock theory ...