Density functional calculations on neon satellites

被引：9

作者：

Roy, AK

Deb, BM ^{[1
]}

机构：

[1] Panjab Univ, Dept Chem, Theoret Chem Grp, Chandigarh 160014, India

[2] Jawaharlal Nehru Ctr Adv Sci Res, Bangalore 560064, Karnataka, India

来源：

CHEMICAL PHYSICS LETTERS | 1998年 / 292卷 / 4-6期

关键词：

D O I：

10.1016/S0009-2614(98)00720-9

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

A simple density-functional formalism, within the single-determinantal approach, has been employed to calculate the non-relativistic energies and densities for various satellites in the neon atom. 2s-ns and 2p-np (n = 3-6) satellites accompanying Is ionization and several Nef excited states, originating from the simultaneous excitation of 2s and 2p valence electrons, are calculated. A Kohn-Sham-type differential equation is solved numerically by employing the work-function-based potential of Harbola and Sahni for exchange and the Lee-Yang-Parr closed-shell functional for correlation. Results are compared with experimental and theoretical data. The overall agreement with experiment is satisfactory, with deviations in the range of 0.3-3.9%. Two new states 1s(2)2p(6)ns (S-2) (n = 5,6) are reported. (C) 1998 Published by Elsevier Science B.V. All rights reserved.

引用

页码：461 / 466

页数：6

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