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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.
The rest of this article will focus on applications in electronic structure theory suitable for molecules with the atom as a special case. The discussion here is only for the restricted Hartree–Fock method, where the atom or molecule is a closed-shell system with all orbitals (atomic or molecular) doubly occupied.
Slater determinants are constructed from sets of orthonormal spin orbitals, so that | =, making the identity matrix and simplifying the above matrix equation. The solution of the CI procedure are some eigenvalues E j {\displaystyle \mathbf {E} ^{j}} and their corresponding eigenvectors c I j {\displaystyle \mathbf {c} _{I}^{j}} .
Electron correlation energy in terms of various levels of theory of solutions for the Schrödinger equation. Within the Hartree–Fock method of quantum chemistry, the antisymmetric wave function is approximated by a single Slater determinant. Exact wave functions, however, cannot generally be expressed as single determinants.
For each electron in an atom, Slater's rules provide a value for the screening constant, denoted by s, S, or σ, which relates the effective and actual nuclear charges as =. The rules were devised semi-empirically by John C. Slater and published in 1930. [1] Revised values of screening constants based on computations of atomic structure by the ...
A helium atom is an atom of the chemical element helium. Helium is composed of two electrons bound by the electromagnetic force to a nucleus containing two protons along with two neutrons, depending on the isotope , held together by the strong force .
It is a special case of the configuration interaction method in which all Slater determinants (or configuration state functions, CSFs) of the proper symmetry are included in the variational procedure (i.e., all Slater determinants obtained by exciting all possible electrons to all possible virtual orbitals, orbitals which are unoccupied in the electronic ground state configuration).
Slater-type orbitals (STOs) or Slater-type functions (STFs) 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.