Hylleraas-Configuration Interaction (Hy-CI) Non-Relativistic Energies for the 3 1 S , 4 1 S , 5 1 S , 6 1 S , and 7 1 S Excited States of the Beryllium Atom.

IF 17.7 1区化学 Q1 CHEMISTRY, MULTIDISCIPLINARY Accounts of Chemical Research Pub Date : 2020-02-05 eCollection Date: 2020-01-01 DOI:10.6028/jres.125.006

James S Sims

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Abstract

In a previous work Sims and Hagstrom [J Chem Phys 140,224312(2014)] reported Hylleraas-configuration interaction (Hy-CI) method variational calculations for the ¹ S ground states of the beryllium isoelectronic sequence with an estimated accuracy of 10 to 20 nanohartrees (nHa). In this work the calculations have been extended to the five higher states of the neutral beryllium atom, 3 ¹ S, 4 ¹ S, 5 ¹ S, 6 ¹ S, and 7 ¹ S. The best non-relativistic energies obtained for these states are -14.4182 4034 6, -14.3700 8789 0, -14.3515 1167 6,-14.3424 0357 8, and -14.3372 6649 96 Ha, respectively. The 6 ¹ S result is superior to the known reference energy for that state, while for the 7 ¹ S state there is no other comparable calculation.

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铍原子31s, 41s, 51s, 61s和71s激发态的hyleraas -组态相互作用(Hy-CI)非相对论能量

Sims和Hagstrom在之前的研究中[J Chem Phys 140,224312(2014)]报道了Hylleraas-configuration相互作用(Hy-CI)方法对铍等电子序列1S基态的变分计算，估计精度为10到20纳米树(nHa)。在这项工作中，计算已经扩展到中性铍原子的五个更高的状态，31s, 41s, 51s, 61s和71s。这些态的最佳非相对论能量分别为-14.4182 4034 6、-14.3700 8789 0、-14.3515 1167 6、-14.3424 0357 8和-14.3372 6649 96 Ha。61s的结果优于该状态的已知参考能量，而对于71s状态，没有其他可比较的计算。

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来源期刊

Accounts of Chemical Research 化学-化学综合

CiteScore

31.40

自引率

1.10%

发文量

312

审稿时长

2 months

期刊介绍： Accounts of Chemical Research presents short, concise and critical articles offering easy-to-read overviews of basic research and applications in all areas of chemistry and biochemistry. These short reviews focus on research from the author’s own laboratory and are designed to teach the reader about a research project. In addition, Accounts of Chemical Research publishes commentaries that give an informed opinion on a current research problem. Special Issues online are devoted to a single topic of unusual activity and significance. Accounts of Chemical Research replaces the traditional article abstract with an article "Conspectus." These entries synopsize the research affording the reader a closer look at the content and significance of an article. Through this provision of a more detailed description of the article contents, the Conspectus enhances the article's discoverability by search engines and the exposure for the research.

Hylleraas-Configuration Interaction (Hy-CI) Non-Relativistic Energies for the 3 ​ 1 S , 4 ​ 1 S , 5 ​ 1 S , 6 ​ 1 S , and 7 ​ 1 S Excited States of the Beryllium Atom.

Abstract

Hylleraas-Configuration Interaction (Hy-CI) Non-Relativistic Energies for the 3 1 S , 4 1 S , 5 1 S , 6 1 S , and 7 1 S Excited States of the Beryllium Atom.