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Molecular Orbital Theory

Describes the behavior of electrons in molecules by considering the formation of molecular orbitals that span atomic orbitals.
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The statement of the theorem

The molecular orbitals ϕi\phi_i are approximated as a linear combination of the atomic basis functions χμ\chi_{\mu} (LCAO approximation):\nϕi=∑μcμiχμ\phi_i = \sum_{\mu} c_{\mu i} \chi_{\mu}\nwhere cμic_{\mu i} are the coefficients determined by solving the secular equation derived from the Fock matrix F\mathbf{F}:\ndet⁡(F−SEI)=0\det(\mathbf{F} - \mathbf{S} \mathbf{E} \mathbf{I}) = 0\nHere, S\mathbf{S} is the overlap matrix, E\mathbf{E} is the energy matrix, and I\mathbf{I} is the identity matrix.