{"title":"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","authors":"James S Sims","doi":"10.6028/jres.125.006","DOIUrl":null,"url":null,"abstract":"<p><p>In a previous work Sims and Hagstrom [<i>J Chem Phys</i> 140,224312(2014)] reported Hylleraas-configuration interaction (Hy-CI) method variational calculations for the <sup>1</sup> <i>S</i> 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 <sup>1</sup> <i>S</i>, 4 <sup>1</sup> <i>S</i>, 5 <sup>1</sup> <i>S</i>, 6 <sup>1</sup> <i>S</i>, and 7 <sup>1</sup> <i>S</i>. 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 <sup>1</sup> <i>S</i> result is superior to the known reference energy for that state, while for the 7 <sup>1</sup> <i>S</i> state there is no other comparable calculation.</p>","PeriodicalId":54766,"journal":{"name":"Journal of Research of the National Institute of Standards and Technology","volume":null,"pages":null},"PeriodicalIF":1.3000,"publicationDate":"2020-02-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11302959/pdf/","citationCount":"0","resultStr":"{\"title\":\"<ArticleTitle xmlns:ns0=\\\"http://www.w3.org/1998/Math/MathML\\\">Hylleraas-Configuration Interaction (Hy-CI) Non-Relativistic Energies for the 3 <ns0:math> <ns0:msup><ns0:mrow><ns0:mi></ns0:mi></ns0:mrow> <ns0:mrow><ns0:mn>1</ns0:mn></ns0:mrow> </ns0:msup> <ns0:mi>S</ns0:mi></ns0:math> , 4 <ns0:math> <ns0:msup><ns0:mrow><ns0:mi></ns0:mi></ns0:mrow> <ns0:mrow><ns0:mn>1</ns0:mn></ns0:mrow> </ns0:msup> <ns0:mi>S</ns0:mi></ns0:math> , 5 <ns0:math> <ns0:msup><ns0:mrow><ns0:mi></ns0:mi></ns0:mrow> <ns0:mrow><ns0:mn>1</ns0:mn></ns0:mrow> </ns0:msup> <ns0:mi>S</ns0:mi></ns0:math> , 6 <ns0:math> <ns0:msup><ns0:mrow><ns0:mi></ns0:mi></ns0:mrow> <ns0:mrow><ns0:mn>1</ns0:mn></ns0:mrow> </ns0:msup> <ns0:mi>S</ns0:mi></ns0:math> , and 7 <ns0:math> <ns0:msup><ns0:mrow><ns0:mi></ns0:mi></ns0:mrow> <ns0:mrow><ns0:mn>1</ns0:mn></ns0:mrow> </ns0:msup> <ns0:mi>S</ns0:mi></ns0:math> Excited States of the Beryllium Atom.\",\"authors\":\"James S Sims\",\"doi\":\"10.6028/jres.125.006\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>In a previous work Sims and Hagstrom [<i>J Chem Phys</i> 140,224312(2014)] reported Hylleraas-configuration interaction (Hy-CI) method variational calculations for the <sup>1</sup> <i>S</i> 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 <sup>1</sup> <i>S</i>, 4 <sup>1</sup> <i>S</i>, 5 <sup>1</sup> <i>S</i>, 6 <sup>1</sup> <i>S</i>, and 7 <sup>1</sup> <i>S</i>. 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 <sup>1</sup> <i>S</i> result is superior to the known reference energy for that state, while for the 7 <sup>1</sup> <i>S</i> state there is no other comparable calculation.</p>\",\"PeriodicalId\":54766,\"journal\":{\"name\":\"Journal of Research of the National Institute of Standards and Technology\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":1.3000,\"publicationDate\":\"2020-02-05\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC11302959/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Research of the National Institute of Standards and Technology\",\"FirstCategoryId\":\"5\",\"ListUrlMain\":\"https://doi.org/10.6028/jres.125.006\",\"RegionNum\":4,\"RegionCategory\":\"工程技术\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"2020/1/1 0:00:00\",\"PubModel\":\"eCollection\",\"JCR\":\"Q3\",\"JCRName\":\"INSTRUMENTS & INSTRUMENTATION\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Research of the National Institute of Standards and Technology","FirstCategoryId":"5","ListUrlMain":"https://doi.org/10.6028/jres.125.006","RegionNum":4,"RegionCategory":"工程技术","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"2020/1/1 0:00:00","PubModel":"eCollection","JCR":"Q3","JCRName":"INSTRUMENTS & INSTRUMENTATION","Score":null,"Total":0}
Hylleraas-Configuration Interaction (Hy-CI) Non-Relativistic Energies for the 3 1S , 4 1S , 5 1S , 6 1S , and 7 1S Excited States of the Beryllium Atom.
In a previous work Sims and Hagstrom [J Chem Phys 140,224312(2014)] reported Hylleraas-configuration interaction (Hy-CI) method variational calculations for the 1S 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 1S, 4 1S, 5 1S, 6 1S, and 7 1S. 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 1S result is superior to the known reference energy for that state, while for the 7 1S state there is no other comparable calculation.
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.
京公网安备 11010802042870号
京ICP备2023020795号-1
分享
求助内容：
应助结果提醒方式：
扫码关注我们
