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 1.3 4区工程技术 Q3 INSTRUMENTS & INSTRUMENTATION

Journal of Research of the National Institute of Standards and Technology Pub Date : 2020-02-05 eCollection Date: 2020-01-01 DOI:10.6028/jres.125.006

James S Sims

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引用次数: 0

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。

本文章由计算机程序翻译，如有差异，请以英文原文为准。

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来源期刊

Journal of Research of the National Institute of Standards and Technology 工程技术-物理：应用

自引率

33.30%

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审稿时长

>12 weeks

期刊介绍： The Journal of Research of the National Institute of Standards and Technology is the flagship publication of the National Institute of Standards and Technology. It has been published under various titles and forms since 1904, with its roots as Scientific Papers issued as the Bulletin of the Bureau of Standards. In 1928, the Scientific Papers were combined with Technologic Papers, which reported results of investigations of material and methods of testing. This new publication was titled the Bureau of Standards Journal of Research. The Journal of Research of NIST reports NIST research and development in metrology and related fields of physical science, engineering, applied mathematics, statistics, biotechnology, information technology.

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.