Hartree Fock model

Document Type:Thesis

Subject Area:Chemistry

Document 1

Spin orbital, an electron wave function is the starting point of the Hartree-Fock method where an approximation is used. Hartree-Fock method in other words tries to find a solution of the Schrödinger electronic equation and employs the assumption that approximation of wave function is possible by a determinant which is single slater which has been built up by a single spin orbital per electron. Hartree-Fock equation provides the spin orbital set that reduces the energy ad provides ‘best single determinant. ’ The Fock operation the corresponding fock matrix which is useful in its construction and dependent on the used orbitals. In the Hartree equation derivation for approximated solution on the Schrödinger equation a final field is required from the computation of distribution of charge to be consistent with the assumption of the initial field.

Sign up to view the full document!

93 The wave function of an atom is calculated by a method that was developed by Hartree who introduced the idea of a “self-consistent field” with specific reference to valence electrons and groups of core electrons. 94-95 It can be realized that (x, y, z) is referred to the “component” one-electron spatial wave functions ѱi of a single-determinant wave function ѱ by Now, the calculations of DFT on molecules are based on the Kohn-Sham (KS) approach. The first theorem of Hohenbergh-Kohn states that the ground state of electron density function 0(x, y, z) determines all the properties of molecules in a ground electronic state. 96 We can calculate any property of ground state like E0 (the functional of 0(x, y, z)) as (x, y, z) → E0 (2) The first theorem of Kohn-Sham informs that it is important to looking for a way in order to calculate the molecular properties from the electron density.

Sign up to view the full document!

From $10 to earn access

Only on Studyloop

Original template

Downloadable