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原子核处电子密度的原子相关能。

Atomic correlation energy from the electron density at the nucleus.

作者信息

Liu Shubin, Parr Robert G

机构信息

The Renaissance Computing Institute (RENCI), University of North Carolina, Chapel Hill, North Carolina 27599-3455, USA.

出版信息

J Phys Chem A. 2007 Oct 18;111(41):10422-5. doi: 10.1021/jp073322z. Epub 2007 Aug 14.

Abstract

Ground-state atomic correlation energies, and their kinetic energy and potential energy components, are shown to be well-represented by empirical formulas of the form CNrho(0)Z(-gamma), where C and gamma are constants that are largely invariant within various sets of atoms and positive ions, Z is the atomic number, N is the number of electrons, and rho(0) is the electron density at the nucleus. Results are given for neutral atoms, singly charged positive ions, and many isoelectronic series-315 atomic species in all.

摘要

基态原子相关能及其动能和势能分量,被证明可以用形式为(CN\rho(0)Z^{-\gamma})的经验公式很好地表示,其中(C)和(\gamma)是在各种原子和正离子组中基本不变的常数,(Z)是原子序数,(N)是电子数,(\rho(0))是原子核处的电子密度。给出了中性原子、单电荷正离子以及许多等电子系列(总共315种原子物种)的结果。

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