Approximate Self‐Consistent Molecular‐Orbital Theory. V. Intermediate Neglect of Differential Overlap

摘要: A new approximate self‐consistent‐field method for the determination of molecular orbitals all valence electrons a molecule is proposed. This features neglect differential overlap in electron‐interaction integrals except those involving one center only. The parameters involved calculation are generally obtained semi‐empirically. known as Intermediate Neglect Differential Overlap (INDO) method, and may be regarded an improvement over CNDO proposed Part I, that atomic term‐level splittings unpaired spin distributions better accommodated. Calculations on geometries AB2 AB3 molecules reported to substantiate calculated methyl ethyl radicals discussed.