Bultinck Patrick, Van Damme Sofie, Cedillo Andrés
Department of Inorganic and Physical Chemistry, Ghent University, Krijgslaan 281 (S3), 9000, Gent, Belgium.
J Comput Chem. 2013 Oct 30;34(28):2421-9. doi: 10.1002/jcc.23405. Epub 2013 Aug 12.
Bond Fukui functions and matrices are introduced for ab initio levels of theory using a Mulliken atoms in molecules model. It is shown how these indices may be obtained from first-order density matrix derivatives without need for going to second-order density matrices as in a previous work. The importance of taking into account the nonorthogonality of the basis in ab initio calculations is shown, contrasting the present results with previous work based on Hückel theory. It is shown how the extension of Fukui functions to Fukui matrices allows getting more insight into the nature of bond Fukui functions. All presently introduced indices respect the necessary normalization conditions and include the classical single atom condensed Fukui functions.
使用分子中穆利肯原子模型，为从头算理论水平引入了键福井函数和矩阵。展示了如何从一阶密度矩阵导数获得这些指标，而无需像先前工作那样求助于二阶密度矩阵。展示了在从头算计算中考虑基的非正交性的重要性，将当前结果与基于休克尔理论的先前工作进行了对比。展示了福井函数扩展到福井矩阵如何能够更深入地了解键福井函数的本质。所有当前引入的指标都满足必要的归一化条件，并包括经典的单原子凝聚福井函数。
