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Issue 3, 2006
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Atomic orbitals in molecules: general electronegativity and improvement of Mulliken population analysis

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Abstract

An approach of atomic orbitals in molecules (AOIM) has been developed to study the atomic properties in molecules, in which the molecular orbitals are expressed in terms of the optimized minimal atomic orbitals. The atomic electronegativities are calculated using Pauling’s electronegativity of free atom and are employed to find the electronegativity equilibrium in molecules and to describe the amphoteric properties of the transition metals from the groups 4 to 10. AOIM can also improve the numerical stability and accuracy of the original Mulliken population analysis.

Graphical abstract: Atomic orbitals in molecules: general electronegativity and improvement of Mulliken population analysis

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Publication details

The article was received on 17 Aug 2005, accepted on 20 Oct 2005 and first published on 14 Nov 2005


Article type: Paper
DOI: 10.1039/B511516G
Citation: Phys. Chem. Chem. Phys., 2006,8, 340-346
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    Atomic orbitals in molecules: general electronegativity and improvement of Mulliken population analysis

    H. Lu, D. Dai, P. Yang and L. Li, Phys. Chem. Chem. Phys., 2006, 8, 340
    DOI: 10.1039/B511516G

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