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In quantum mechanics, an atomic orbital is a mathematical function that describes the wave-like behavior of either one electron or a pair of electrons in an atom. This function can be used to calculate the probability of finding any electron of an atom in any specific region around the atom's nucleus.
by Anne Marie Helmenstine, Ph.D. Updated June 13, 2014. Definition: A molecular orbital is an orbital or wavefunction of a molecule's electron. Electrons around a molecule can be associated with more than one atom and are often expressed as a combination of atomic orbitals.