A linear combination of atomic orbitals or LCAO is a quantum superposition of atomic orbitals and a technique for calculating molecular orbitals in quantum chemistry.[1] In quantum mechanics, electron configurations of atoms are described as wavefunctions. In a mathematical sense, these wave functions are the basis set of functions, the basis functions, which describe the electrons of a given atom. In chemical reactions, orbital wavefunctions are modified, i.e. the electron cloud shape is changed, according to the type of atoms participating in the chemical bond.
It was introduced in 1929 by Sir John Lennard-Jones with the description of bonding in the diatomic molecules of the first main row of the periodic table, but had been used earlier by Linus Pauling for H2+.[2][3]
^Huheey, James. Inorganic Chemistry:Principles of Structure and Reactivity
^Friedrich Hund and Chemistry, Werner Kutzelnigg, on the occasion of Hund's 100th birthday, Angewandte Chemie, 35, 572–586, (1996), doi:10.1002/anie.199605721
^Mulliken, Robert S. (1967-07-07). "Spectroscopy, Molecular Orbitals, and Chemical Bonding". Science. 157 (3784). American Association for the Advancement of Science (AAAS): 13–24. Bibcode:1967Sci...157...13M. doi:10.1126/science.157.3784.13. ISSN 0036-8075. PMID 5338306.
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