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Use of molecular orbital (MO) theory allows for an understanding of the observed properties (shape, reactivity) of molecules. The tag should be applied to all questions related to MO theory, from questions about the qualitative use of the theory to questions about the underlying quantum mechanics and applications in computational chemistry.

1
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Deriving a proper MO digram for N$_3^-$ is not completely trivial a task (e.g. a random google hit, which seems to me well done: www.chem.uci.edu/~lawm/Azide%20MO%20Diagram.pdf). In the end you will h …
answered Mar 20 '16 by Rudi_Birnbaum
2
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Hartree-Fock orbital energies can be interpreted physically, e.g. in Koopmans theorem, while one cannot assign active MCSCF orbitals to energies in general. What about GVB, say for example GVB(PP) orb …
asked Nov 10 '18 by Rudi_Birnbaum
2
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As we all know $\ce{H2O}$ is bent ($C_\mathrm{2v}$) in its ground state equilibrium structure, rather than linear ($D_\mathrm{\infty h}$), which can be readily understood e.g. from the MO diagram of b …
asked Jan 23 by Rudi_Birnbaum