Otero Nicolás, Mandado Marcos, Mosquera Ricardo A
Departamento de Química Física, Facultade de Química, Universidade de Vigo, 36310 Vigo, Galicia, Spain.
J Chem Phys. 2007 Jun 21;126(23):234108. doi: 10.1063/1.2741263.
The analysis of previously reported shortcomings of the condensed Fukui functions obtained making use of the quantum theory of atoms in molecules indicates these drawbacks are due to the inadequacy of the definition employed to compute them and not to the partitioning. A new procedure, which respects the mathematical definition and solves these problems, is presented for the calculation of condensed Fukui functions for atomic basins defined according to the quantum theory of atoms in molecules. It is tested in a set of 18 molecules, which includes the most controversial reported cases.
对利用分子中原子的量子理论得到的凝聚福井函数先前报道的缺点进行分析表明，这些缺点是由于用于计算它们的定义不充分，而不是由于划分。提出了一种新的程序，该程序尊重数学定义并解决了这些问题，用于计算根据分子中原子的量子理论定义的原子盆地的凝聚福井函数。它在一组18个分子中进行了测试，其中包括报道的最具争议的案例。
