In the Born-Oppenheimer approximation, we froze the position of the nuclei to find the electronic energy. The position of the nuclei was considered as a parameter that can be modified and we were able to construct the Lenard-Jones potential for the liaisons or the surface (or hypersurface) of potential energy for molecules with more than […]

# Posts from June 2016

# Chapter 14 : MPC – The LCAO theory

This theory says that each molecular orbital Φa is described by a linear combination of atomic orbitals {χ} centred on the M nuclei of the molecule. The molecular orbitals have the symmetry of one of the irreducible representations of the group G. This symmetry is taken into account in the LCAO coefficients. Some are null […]