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.
Referenced By
List of mathematics-based methods
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