Martín Pendás A, Francisco E, Blanco M A
Departamento de Química Física y Analítica, Facultad de Química, Universidad de Oviedo, E-33006, Oviedo, Spain.
Phys Chem Chem Phys. 2007 Mar 7;9(9):1087-92. doi: 10.1039/b616310f. Epub 2007 Jan 24.
Several key concepts of chemical bonding theory, such as electron pair sharing, polarity, charge transfer, multiple bonding, etc., are shown to be recovered from the statistical properties of multivariate electron number distribution functions. The latter are constructed from the real-space atomic partition provided by the quantum theory of atoms in molecules. We present the basic formalism and several exemplifying calculations.
化学键理论的几个关键概念，如电子对共享、极性、电荷转移、多重键等，已被证明可从多变量电子数分布函数的统计性质中推导出来。后者是根据分子中原子的量子理论所提供的实空间原子划分构建的。我们给出了基本形式体系和几个示例计算。
