{"title":"双电离铜(Cu III)的构型计算。","authors":"J Sugar, W C Martin","doi":"10.6028/jres.080A.052","DOIUrl":null,"url":null,"abstract":"<p><p>The energy levels belonging to the configurations 3<i>d</i> <sup>7</sup>4<i>s</i> <sup>2</sup> and 3<i>d</i> <sup>8</sup> <i>nℓ</i> (<i>nℓ</i> = 4<i>s</i>, 5<i>s</i>, 4<i>p</i> 5<i>p</i>, 4<i>d</i> 5<i>d</i> 4<i>f</i>, and 5<i>g</i>) have been calculated. The radial energy integrals were treated as parameters and adjusted to give a least-squares fit to the observed levels. Two- and three-body effective electrostatic interactions for equivalent electrons were included, as well as two-body effective interactions for inequivalent electrons. Strong configuration interaction between 3<i>d</i> <sup>7</sup>4<i>s</i> <sup>2</sup> and 3<i>d</i> <sup>8</sup>4<i>d</i> was taken into account. Values of the parameters are given for all the above configurations, and the calculated levels are given for all except 3<i>d</i> <sup>8</sup>4<i>s</i> and 3<i>d</i> <sup>8</sup>4<i>p</i> (for which essentially equivalent results have been published). Leading eigenvector percentages are given in appropriate coupling schemes.</p>","PeriodicalId":17018,"journal":{"name":"Journal of Research of the National Bureau of Standards. Section A, Physics and Chemistry","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"1976-05-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5293353/pdf/","citationCount":"0","resultStr":"{\"title\":\"Calculations of Configurations of Doubly Ionized Copper (Cu III).\",\"authors\":\"J Sugar, W C Martin\",\"doi\":\"10.6028/jres.080A.052\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p><p>The energy levels belonging to the configurations 3<i>d</i> <sup>7</sup>4<i>s</i> <sup>2</sup> and 3<i>d</i> <sup>8</sup> <i>nℓ</i> (<i>nℓ</i> = 4<i>s</i>, 5<i>s</i>, 4<i>p</i> 5<i>p</i>, 4<i>d</i> 5<i>d</i> 4<i>f</i>, and 5<i>g</i>) have been calculated. The radial energy integrals were treated as parameters and adjusted to give a least-squares fit to the observed levels. Two- and three-body effective electrostatic interactions for equivalent electrons were included, as well as two-body effective interactions for inequivalent electrons. Strong configuration interaction between 3<i>d</i> <sup>7</sup>4<i>s</i> <sup>2</sup> and 3<i>d</i> <sup>8</sup>4<i>d</i> was taken into account. Values of the parameters are given for all the above configurations, and the calculated levels are given for all except 3<i>d</i> <sup>8</sup>4<i>s</i> and 3<i>d</i> <sup>8</sup>4<i>p</i> (for which essentially equivalent results have been published). Leading eigenvector percentages are given in appropriate coupling schemes.</p>\",\"PeriodicalId\":17018,\"journal\":{\"name\":\"Journal of Research of the National Bureau of Standards. Section A, Physics and Chemistry\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"1976-05-01\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5293353/pdf/\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Journal of Research of the National Bureau of Standards. Section A, Physics and Chemistry\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://doi.org/10.6028/jres.080A.052\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"1976/6/1 0:00:00\",\"PubModel\":\"Epub\",\"JCR\":\"\",\"JCRName\":\"\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Journal of Research of the National Bureau of Standards. Section A, Physics and Chemistry","FirstCategoryId":"1085","ListUrlMain":"https://doi.org/10.6028/jres.080A.052","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"1976/6/1 0:00:00","PubModel":"Epub","JCR":"","JCRName":"","Score":null,"Total":0}
引用次数: 0
摘要
计算了属于构型 3d 74s 2 和 3d 8 nℓ (nℓ = 4s、5s、4p 5p、4d 5d 4f 和 5g)的能级。径向能量积分被视为参数,并经过调整以最小二乘法拟合观测到的水平。计算包括了等效电子的两体和三体有效静电相互作用,以及不等效电子的两体有效相互作用。还考虑了 3d 74s 2 和 3d 84d 之间的强构型相互作用。给出了所有上述构型的参数值,并给出了除 3d 84s 和 3d 84p 以外的所有构型的计算水平(已发表的结果与此基本相当)。在适当的耦合方案中给出了前特征向量百分比。
Calculations of Configurations of Doubly Ionized Copper (Cu III).
The energy levels belonging to the configurations 3d74s2 and 3d8nℓ (nℓ = 4s, 5s, 4p 5p, 4d 5d 4f, and 5g) have been calculated. The radial energy integrals were treated as parameters and adjusted to give a least-squares fit to the observed levels. Two- and three-body effective electrostatic interactions for equivalent electrons were included, as well as two-body effective interactions for inequivalent electrons. Strong configuration interaction between 3d74s2 and 3d84d was taken into account. Values of the parameters are given for all the above configurations, and the calculated levels are given for all except 3d84s and 3d84p (for which essentially equivalent results have been published). Leading eigenvector percentages are given in appropriate coupling schemes.