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.