Lu Haigang, Dai Dadi, Yang Pin, Li Lemin
Key Laboratory of Chemical Biology and Molecular Engineering of the Education Ministry, Institute of Molecular Science, Shanxi University, Taiyuan, Shanxi 030006, China.
Phys Chem Chem Phys. 2006 Jan 21;8(3):340-6. doi: 10.1039/b511516g. Epub 2005 Nov 14.
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.
已开发出一种分子中原子轨道方法（AOIM）来研究分子中的原子性质，其中分子轨道用优化的最小原子轨道来表示。利用自由原子的鲍林电负性计算原子电负性，并用于寻找分子中的电负性平衡以及描述第4至10族过渡金属的两性性质。AOIM还可以提高原始穆利肯布居分析的数值稳定性和准确性。
