Molecular orbital

In chemistry, particularly in quantum chemistry, a molecular orbital is the spatial distribution of electrons in a molecule. The molecular orbital characterizes the electron configuration of a molecule, defining the spatial distribution and energy of electrons, and was introduced by Friedrich Hund and Robert S. Mulliken in 1927 and 1928.

A molecular orbital is represented by a wave function whose square describes the probability distribution relative to the position of the electron. This wave function is obtained from the wave equation that describes the entire molecule, which in general is not easy to solve: this problem is solved by an approximation which consists of writing the molecular orbital as a linear combination of the orbitals atomics of individual atoms. The theory of molecular orbitals describes this approximation.

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