Atomic orbitals in molecules: general electronegativity and improvement of Mulliken population analysis.
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.
Key Laboratory of Chemical Biology and Molecular Engineering of the Education Ministry, Institute of Molecular Science, Shanxi University, Taiyuan, Shanxi 030006, China. luhg@pku.org.cn
Haigang
H
Lu
Dadi
D
Dai
Pin
P
Yang
Lemin
L
Li
D004583:Electrons; D007287:Inorganic Chemicals / Q000737:chemistry*; D007477:Ions; D008956:Models, Chemical; D015233:Models, Statistical; D011789:Quantum Theory
D007287:Inorganic Chemicals; D007477:Ions