linear combination of atomic orbitals


Also found in: Acronyms, Wikipedia.

linear combination of atomic orbitals

[¦lin·ē·ər ‚käm·bə¦nā·shən əv ə¦täm·ik ′ȯrb·əd·əlz]
(physics)
A method of constructing approximate wave functions for molecular orbitals or for electrons in solids, by taking sums of atomic orbitals of the component atoms, each centered on an atom in the structure and multiplied by a coefficient, and then varying these coefficients to minimize the energy of the wave function. Abbreviated LCAO.
Full browser ?