Linear combination of atomic orbitals molecular orbital method
The Linear Combination of Atomic Orbitals Molecular Orbital Method
(usually referred to as the LCAO MO Method) is a technique for calculating molecular orbitals
in quantum chemistry
. It was introduced in 1929
by Sir John Lennard-Jones
The orbitals are expressed as linear combinations of basis functions, and the basis functions are one-electron functions centered on nuclei of the component atoms of the molecule. By minimizing the energy, an appropriate set of coefficients of the linear combinations is determined.