Electronic charge distribution molecular orbital theory

Molecular orbital theory has played the central role in the definition and understanding of problems of electronic structure. The charge density plays the corresponding role in the definition and understanding of the concepts associated with molecular structure. The previous chapters have shown that atoms, bonds, and structure are indeed consequences of the dominant topological property exhibited by a molecular charge distribution. What remains to be done is to demonstrate that the topological atom and its properties have a basis in quantum mechanics. 

Simple molecular orbital theory provides a useful pictorial view of the electronic structure of molecules. It is particularly valuable in predicting the distribution of electronic charge over a molecule, and for planar w-electron systems predictions of molecular stability are often very accurate. By judicious choice of parameters the simple molecular orbital theory can also account for the gross features of the electronic spectra of conjugated molecules as, for example, in Huckel theory. 

Hehre WJ, Radom L, Pople JA (1972) Molecular orbital theory of the electronic structure of organic compounds. Xn. conformations, stabilities, and charge distributions in monosubstituted benzenes. J Am Chem Soc 94(5) 1496-1504. doi 10.1021 a00760a011... 

Thus pure MM (MM by itself) can t calculate UV spectra, the shapes and energies of molecular orbitals, and electron distribution and derivative properties of this, like atomic charges, dipole moments, and more arcane molecular features like bond paths (associated with atoms-in-molecules theory, AIM [1]). 

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