Inner and outer radial density functions in singly-excited 1snl states of the He atom

JOURNAL OF COMPUTATIONAL AND APPLIED MATHEMATICS

卷:233

Article; Proceedings Paper

Matsuyama, Hisashi¹  Koga, Toshikatsu¹ 

[1] Muroran Inst Technol, Dept Appl Chem, Muroran, Hokkaido 0508585, Japan

关键词: Inner and outer radial densities;    Modal characteristics;    Similarity index;    Radial separation;    Singly-excited states;    He atom;   

DOI  :  10.1016/j.cam.2009.02.089

来源: Elsevier

【 摘 要 】

The one-electron radial density function D(r) has recently been found to be separable into inner D(<)(r) and outer D(>)(r) radial density functions. The inner D(<)(r) and outer D,(r) densities are studied for 28 singly-excited 1snl singlet and triplet states (0 <= 1 <= n <= 5) of the He atom at a correlated level. Theoretical structures of D(<)(r) and D(>)(r) are discussed within the Hartree-Fock framework. Comparison of correlated D(<)(r) and D(>)(r) with hydrogenic radial densities based on the modal characteristics and Carbo's similarity index clarifies that D(<)(r) represents the Is density of the helium cation, while D(>)(r) extracts the nl density of the hydrogen atom from D(r). The radial separation , which constitutes a lower bound to the standard deviation of D(r), is shown to be estimated from the location of the outermost maximum of D(>)(r). (C) 2009 Elsevier B.V. All rights reserved.

【 授权许可】

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