Search results
Results From The WOW.Com Content Network
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.
An example provided in Slater's original paper is for the iron atom which has nuclear charge 26 and electronic configuration 1s 2 2s 2 2p 6 3s 2 3p 6 3d 6 4s 2.The screening constant, and subsequently the shielded (or effective) nuclear charge for each electron is deduced as: [1]
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 .
Some quantum chemistry software uses sets of Slater-type functions (STF) analogous to Slater type orbitals, but with variable exponents chosen to minimize the total molecular energy (rather than by Slater's rules as above). The fact that products of two STOs on distinct atoms are more difficult to express than those of Gaussian functions (which ...
If only one spin orbital differs, we describe this as a single excitation determinant. If two spin orbitals differ it is a double excitation determinant and so on. This is used to limit the number of determinants in the expansion which is called the CI-space. Truncating the CI-space is important to save computational time.
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).
Its atmosphere is mainly composed of hydrogen and helium, like that of Jupiter, our solar system's largest planet. But WASP-121b's atmosphere is not like anything ever seen before.
In quantum chemistry, a configuration state function (CSF), is a symmetry-adapted linear combination of Slater determinants. A CSF must not be confused with a configuration . In general, one configuration gives rise to several CSFs; all have the same total quantum numbers for spin and spatial parts but differ in their intermediate couplings.