Abstract
The additive overlap populations of atomic orbitals ξab= Re(Sab(PS)ba) and Ξab= ξab+ ξba, relating McWeeny’s and Mulliken’s additive populations of AO naM= Re(PS)aa with Davidson’s total electron populations na= (SPS)aa, are suggested for a quantum chemical description of the electronic structure of molecules and crystals. The theory is illustrated by an electron population analysis for HCN, N2, F2, and B2H6 molecules.
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