Calculation of effective atomic-charges from molecular orbital wavefunctions
Calculation of effective atomic-charges from molecular orbital wavefunctions
复制标题
从分子轨道波函数计算有效原子电荷
DOI：
10.1039/j19690000229
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发表时间：
1969
期刊：
影响因子：
--
通讯作者：
G. Doggett
中科院分区：
文献类型：
--
作者：
G. Doggett
Mulliken的方法获得总的原子电荷已被修改的重叠密度的分区，保留其偶极矩的使用。原子的总电荷现在由（P）的元素决定，而不是（PS），其中P是一个非对称矩阵，其元素取决于各种重叠积分，核间距和重叠密度的质心。该方法被应用到一些第一排双原子分子的基态。为了比较，轮廓的单电子密度函数，和一个差异的密度函数，BH和FH。用两组不同的原子基函数计算了原子的有效电荷和等值线图。计算出的有效原子电荷对基函数的选择和用于划分重叠密度的方法都很敏感。
Mulliken's method for obtaining gross atom-charges has been modified by use of a partitioning of the overlap densities which preserves their dipole moment. The gross atom charges are now determined by the elements of (Pξ), rather than (PS), where ξ is a non-symmetric matrix whose elements depend upon the various overlap integrals, internuclear distances, and centroids of the overlap densities. The method is applied to the ground-states of some first-row diatomic molecules. For comparison, contours of the one-electron density function, and a difference density function, are presented for BH and FH. The effective atomic charges and contour diagrams are both calculated by use of two different sets of atomic basis functions. The calculated effective atomic charges are sensitive to both the choice of basis functions and the method used for partitioning the overlap densities.