Electronic Structures of Polyatomic Molecules and Valence VI. On the Method of Molecular Orbitals

Abstract

The use of the method of nonlocalized molecular orbitals in building up a conceptual scheme or qualitative theoretical framework into which empirical data (chemical and spectroscopic) can be fitted, is emphasized. This should be distinguished from the use of the method, often with rough ``LCAO'' approximations (linear combinations of atomic orbitals), in semiquantitative calculations.