有效核电荷的新定义及其在估算矩阵元素⟨n,l|rβ|n′,l′⟩中的应用

Q2 Physics and Astronomy Physics Open Pub Date : 2024-09-19 DOI:10.1016/j.physo.2024.100241
Xiangdong Li , Frank B. Rosmej , Zhanbin Chen
{"title":"有效核电荷的新定义及其在估算矩阵元素⟨n,l|rβ|n′,l′⟩中的应用","authors":"Xiangdong Li ,&nbsp;Frank B. Rosmej ,&nbsp;Zhanbin Chen","doi":"10.1016/j.physo.2024.100241","DOIUrl":null,"url":null,"abstract":"<div><div>New definitions of the effective nuclear charge are proposed to evaluate the orbital wave function and the dipole matrix element <span><math><mrow><mo>⟨</mo><mrow><mi>n</mi><mo>,</mo><mi>l</mi><mrow><mo>|</mo><mi>r</mi><mo>|</mo></mrow><msup><mi>n</mi><mo>′</mo></msup><mo>,</mo><msup><mi>l</mi><mo>′</mo></msup></mrow><mo>⟩</mo></mrow></math></span> for the non-hydrogenic atoms or ions. It is found that the commonly used effective nuclear charge defined by the orbital energy is insufficiently precise to estimate the orbital wave functions and matrix elements <span><math><mrow><mo>⟨</mo><mrow><mi>n</mi><mo>,</mo><mi>l</mi><mrow><mo>|</mo><mi>r</mi><mo>|</mo></mrow><msup><mi>n</mi><mo>′</mo></msup><mo>,</mo><msup><mi>l</mi><mo>′</mo></msup></mrow><mo>⟩</mo></mrow></math></span>. Instead, the effective nuclear charge defined by <span><math><mrow><mo>⟨</mo><mi>r</mi><mo>⟩</mo></mrow></math></span> or <span><math><mrow><mo>⟨</mo><msup><mi>r</mi><mn>2</mn></msup><mo>⟩</mo></mrow></math></span> are more advantageous. It is shown that the effective nuclear charge method becomes increasingly precise to predict wave functions and matrix elements as the orbital angular momentum, the principle quantum number and the degree of ionization increase. Good accuracy is achieved when principal quantum numbers are identical <span><math><mrow><mi>n</mi><mo>=</mo><msup><mi>n</mi><mo>′</mo></msup></mrow></math></span> or when both orbital quantum numbers <span><math><mrow><mi>l</mi></mrow></math></span> and <span><math><mrow><msup><mi>l</mi><mo>′</mo></msup></mrow></math></span> are non-zero. When <span><math><mrow><mi>s</mi></mrow></math></span>-orbitals are involved (<span><math><mrow><mi>l</mi></mrow></math></span> or <span><math><mrow><msup><mi>l</mi><mo>′</mo></msup></mrow></math></span> equal to zero) the precision is decreasing.</div></div>","PeriodicalId":36067,"journal":{"name":"Physics Open","volume":null,"pages":null},"PeriodicalIF":0.0000,"publicationDate":"2024-09-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://www.sciencedirect.com/science/article/pii/S2666032624000395/pdfft?md5=5cc6bcc9ef1647e9c549e6310589ab96&pid=1-s2.0-S2666032624000395-main.pdf","citationCount":"0","resultStr":"{\"title\":\"New definitions of the effective nuclear charge and its application to estimate the matrix element ⟨n,l|rβ|n′,l′⟩\",\"authors\":\"Xiangdong Li ,&nbsp;Frank B. Rosmej ,&nbsp;Zhanbin Chen\",\"doi\":\"10.1016/j.physo.2024.100241\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><div>New definitions of the effective nuclear charge are proposed to evaluate the orbital wave function and the dipole matrix element <span><math><mrow><mo>⟨</mo><mrow><mi>n</mi><mo>,</mo><mi>l</mi><mrow><mo>|</mo><mi>r</mi><mo>|</mo></mrow><msup><mi>n</mi><mo>′</mo></msup><mo>,</mo><msup><mi>l</mi><mo>′</mo></msup></mrow><mo>⟩</mo></mrow></math></span> for the non-hydrogenic atoms or ions. It is found that the commonly used effective nuclear charge defined by the orbital energy is insufficiently precise to estimate the orbital wave functions and matrix elements <span><math><mrow><mo>⟨</mo><mrow><mi>n</mi><mo>,</mo><mi>l</mi><mrow><mo>|</mo><mi>r</mi><mo>|</mo></mrow><msup><mi>n</mi><mo>′</mo></msup><mo>,</mo><msup><mi>l</mi><mo>′</mo></msup></mrow><mo>⟩</mo></mrow></math></span>. Instead, the effective nuclear charge defined by <span><math><mrow><mo>⟨</mo><mi>r</mi><mo>⟩</mo></mrow></math></span> or <span><math><mrow><mo>⟨</mo><msup><mi>r</mi><mn>2</mn></msup><mo>⟩</mo></mrow></math></span> are more advantageous. It is shown that the effective nuclear charge method becomes increasingly precise to predict wave functions and matrix elements as the orbital angular momentum, the principle quantum number and the degree of ionization increase. Good accuracy is achieved when principal quantum numbers are identical <span><math><mrow><mi>n</mi><mo>=</mo><msup><mi>n</mi><mo>′</mo></msup></mrow></math></span> or when both orbital quantum numbers <span><math><mrow><mi>l</mi></mrow></math></span> and <span><math><mrow><msup><mi>l</mi><mo>′</mo></msup></mrow></math></span> are non-zero. When <span><math><mrow><mi>s</mi></mrow></math></span>-orbitals are involved (<span><math><mrow><mi>l</mi></mrow></math></span> or <span><math><mrow><msup><mi>l</mi><mo>′</mo></msup></mrow></math></span> equal to zero) the precision is decreasing.</div></div>\",\"PeriodicalId\":36067,\"journal\":{\"name\":\"Physics Open\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.0000,\"publicationDate\":\"2024-09-19\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"https://www.sciencedirect.com/science/article/pii/S2666032624000395/pdfft?md5=5cc6bcc9ef1647e9c549e6310589ab96&pid=1-s2.0-S2666032624000395-main.pdf\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physics Open\",\"FirstCategoryId\":\"1085\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S2666032624000395\",\"RegionNum\":0,\"RegionCategory\":null,\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"Physics and Astronomy\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physics Open","FirstCategoryId":"1085","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S2666032624000395","RegionNum":0,"RegionCategory":null,"ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"Physics and Astronomy","Score":null,"Total":0}
引用次数: 0

摘要

提出了有效核电荷的新定义,以评估非氢原子或离子的轨道波函数和偶极矩阵元素⟨n,l|r|n′,l′⟩。研究发现,常用的由轨道能量定义的有效核电荷不足以精确估算轨道波函数和矩阵元素⟨n,l|r|n′,l′⟩。相反,由⟨r⟩或⟨r2⟩定义的有效核电荷更有优势。研究表明,随着轨道角动量、主量子数和电离程度的增加,有效核电荷法预测波函数和矩阵元素的精确度也越来越高。当主量子数相同 n=n′ 或轨道量子数 l 和 l′ 都不为零时,可以达到很高的精度。当涉及 s 轨道时(l 或 l′ 等于零),精确度会下降。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
查看原文
分享 分享
微信好友 朋友圈 QQ好友 复制链接
本刊更多论文
New definitions of the effective nuclear charge and its application to estimate the matrix element ⟨n,l|rβ|n′,l′⟩
New definitions of the effective nuclear charge are proposed to evaluate the orbital wave function and the dipole matrix element n,l|r|n,l for the non-hydrogenic atoms or ions. It is found that the commonly used effective nuclear charge defined by the orbital energy is insufficiently precise to estimate the orbital wave functions and matrix elements n,l|r|n,l. Instead, the effective nuclear charge defined by r or r2 are more advantageous. It is shown that the effective nuclear charge method becomes increasingly precise to predict wave functions and matrix elements as the orbital angular momentum, the principle quantum number and the degree of ionization increase. Good accuracy is achieved when principal quantum numbers are identical n=n or when both orbital quantum numbers l and l are non-zero. When s-orbitals are involved (l or l equal to zero) the precision is decreasing.
求助全文
通过发布文献求助,成功后即可免费获取论文全文。 去求助
来源期刊
Physics Open
Physics Open Physics and Astronomy-Physics and Astronomy (all)
CiteScore
3.20
自引率
0.00%
发文量
19
审稿时长
9 weeks
期刊最新文献
Bifurcation and multi-stability analysis of microwave engineering systems: Insights from the Burger–Fisher equation New definitions of the effective nuclear charge and its application to estimate the matrix element ⟨n,l|rβ|n′,l′⟩ Influence of Nd3+ on structural, electrical and magnetic properties of Ni-Cd nanoferrites Diffusion across a concentration step: Strongly nonmonotonic evolution into thermodynamic equilibrium Characterizing stochastic solitons behavior in (3+1)-dimensional Schrödinger equation with Cubic–Quintic nonlinearity using improved modified extended tanh-function scheme
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
已复制链接
已复制链接
快去分享给好友吧!
我知道了
×
扫码分享
扫码分享
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1