Alcoba Diego R, Torre Alicia, Lain Luis, Bochicchio Roberto C
Departamento de Física, Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires, Ciudad Universitaria, 1428 Buenos Aires, Argentina.
J Chem Phys. 2007 Sep 14;127(10):104110. doi: 10.1063/1.2772855.
This article is a continuation of our previous paper on schemes of energy decompositions of molecular systems in the real space [D. R. Alcoba et al., J. Chem. Phys. 122, 074102 (2005)] now using correlated state functions. We study, according to physical arguments, the appropriate management of the density cumulant arising from the second-order reduced density matrix at correlated level, whose contributions can be assigned to one-center or to two-center terms in the energy partitioning. Our treatments are applied within two physical space partitioning schemes: the Bader partitioning into atomic basins and the fuzzy atom procedure. The results obtained in selected molecules are analyzed and discussed in detail.
本文是我们之前关于实空间中分子体系能量分解方案的论文[D. R. 阿尔科瓦等人，《化学物理杂志》122, 074102 (2005)]的续篇，现在使用的是相关态函数。根据物理原理，我们研究了在相关水平下由二阶约化密度矩阵产生的密度累积量的适当处理方法，其贡献在能量划分中可归为单中心项或双中心项。我们的处理方法应用于两种物理空间划分方案：巴德原子盆划分和模糊原子方法。对选定分子中获得的结果进行了详细分析和讨论。
