The Bare-Nuclear Potential as Harbinger for the Electron Density in a Molecule
The Bare-Nuclear Potential as Harbinger for the Electron Density in a Molecule
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裸核势作为分子中电子密度的先兆
DOI：
10.1007/978-1-4757-9634-6_4
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发表时间：
1981
期刊：
影响因子：
--
通讯作者：
A. Berk
中科院分区：
文献类型：
--
作者：
R. Parr;A. Berk
本工作的目的是探索原始假设，即分子中的电子密度的轮廓或多或少地平行于裸核势（BP）的轮廓。换句话说，要解决的问题是，在分子中电子密度达到什么程度，标量ρ（）是复合标量势v（）的函数，v（）是由原子核引起的库仑势之和，这里是电子相对于某个原点的位置，rα是它到原子核的距离α。只考虑基态。
This work has the purpose of exploring the primitive hypothesis that electron densities in molecules have contours more or less parallel to contours of bare-nuclear potentials (BP). Otherwise put, the question addressed is, to what extent is the electron density in a molecule, the scalar quantity ρ(), a function of the composite scalar potential, v(), which is the sum of the coulomb potentials due to the nuclei,Hereis the position of an electron with respect to some origin, rαits distance from nucleus α. Only ground states are considered.