Computational Chemistry 4.15 - Hartree-Fock Energy

Published: 24 March 2018
on channel: TMP Chem

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Short lecture on the Hartree-Fock energy on an N-electron Slater determinant.

The Hartree-Fock electronic energy of a molecular system consists of two terms: the core-Hamiltonian energy of each electron, and the electron-electron repulsion of all electron pairs. The core Hamiltonian consists of an electron's kinetic energy and it's attraction to every nucleus in the molecule. The two-electron repulsion terms consist of a Coulomb integral between all pairs of electrons, and an exchange integral between all same-spin pairs of electrons. The example given for the Boron atom shows how the Hartree-Fock energy expression may be obtained using the pseudo classical interpretation, where we give core Hamiltonian energy to all electrons, and assign Coulomb and exchange terms to all pairs and all same-spin pairs, respectively.

Notes Slide: https://i.imgur.com/tu5PROO.png

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