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首页> 外文期刊>International Journal of Quantum Chemistry >A superatomic molecule under the spin‐orbit coupling: Insights from the electronic properties in the thiolate‐protected Au 3838 (SR) 2424 cluster
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A superatomic molecule under the spin‐orbit coupling: Insights from the electronic properties in the thiolate‐protected Au 3838 (SR) 2424 cluster

机译：旋转轨道耦合下的超自散分子：从硫醇保护的Au 38 38（sr） 24簇中的电子性质的见解

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Abstract > The role of the spin‐orbit coupling in Au <sub>38</sub> (SR) <sub>24</sub> , as a representative case for a superatomic molecules is studied to offer a complete view of the relativistic effect in heavy elements clusters. Its <mat:math display="inline" altimg="urn:x-wiley:00207608:media:qua25508:qua25508-math-0001" wiley:location="equation/qua25508-math-0001.png"> <mat:msubsup> <mat:mrow> <mat:mtext>Au</mat:mtext> </mat:mrow> <mat:mrow> <mat:mn>23</mat:mn> </mat:mrow> <mat:mrow> <mat:mn>9</mat:mn> <mat:mo>+</mat:mo> </mat:mrow> </mat:msubsup> </mat:math> core can be described in as an analog to a diatomic molecule, such as F <sub>2</sub> , allowing the electronic structure to be depicted in terms of the D <sub>∞h</sub> point group. First, we showed the electronic structure under the spin‐orbit framework using total angular momentum representations ( j ?=? ? ?±? s ; spinors ), which allows us to characterize the expected splitting of certain levels derived from the cluster core . Accordingly, the optical properties are evaluated under spin‐orbit coupling regime, revealing differences in the low‐energy region of the absorption spectrum. Lastly, the variation of electron affinity (EA) and ionization potential (IP) properties is evaluated. This reveals characteristic consequences of the inclusion of spin‐orbit coupling in Au <sub>38</sub> (SR </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> <div class="translation abstracttxt"> <span class="zhankaihshouqi fivelineshidden" id="abstract"> <span>机译：</span><Abstract Type =“main”> <标题类型=“main”>抽象</ title> > Au <sub> 38 </ sub>（sr）<sub> 24中的旋转轨道耦合的作用/ sub>作为超自粒子分子的代表性案例，研究了重量集群中相对论效应的完全看法。它<mat：数学显示=“内联”Altimg =“URN：X-Wiley：00207608：媒体：Qua25508：Qua25508-Math-0001”Wiley：Location =“等式/ Qua25508-Math-0001.png”> <mat： msubsup> <mat：mrow> <mat：mtext> au </ mat：mtext> </ mat：mrow> <mat：mrow> <mat：mn> 23 </ mat：mn> </ mat：mrow> <may ：Mrow> <mat：Mn> 9 </ mat：Mn> <mat：Mo> + </ mat：Mo> </ mat：MROW> </ MAT：MSUBSUP> </ MAT：MATH> 核心< / i>可以作为模拟分子描述，例如f <sub> 2 </ sub>，允许在 d <sub>∞h</ sub方面描绘电子结构> </ i>点组。首先，我们在旋转轨道框架下使用总角动量表示显示了电子结构（ j </ b>Δ=？ ？</ i> </ b>α≤ s </ i> </ b>;旋转旋转器</ i>），它允许我们表征来自群集的群体的某些级别的预期分裂</ i>。因此，在旋转轨道耦合状态下评估光学性质，揭示吸收光谱的低能量区域的差异。最后，评估电子亲和力（EA）和电离电位（IP）性质的变化。这揭示了在Au <sub> 38 </ sub>中包含旋转轨道耦合的特征后果（SR </span> <span class="z_kbtn z_kbtnclass hoverxs" style="display: none;">展开▼</span> </div> </div> <div class="record"> <h2 class="all_title" id="enpatent33" >著录项</h2> <ul> <li> <span class="lefttit">来源</span> <div style="width: 86%;vertical-align: text-top;display: inline-block;"> <a href='/journal-foreign-21753/'>《International Journal of Quantum Chemistry》</a> <b style="margin: 0 2px;">|</b><span>2018年第6期</span><b style="margin: 0 2px;">|</b><span>共6页</span> </div> </li> <li> <div class="author"> <span class="lefttit">作者</span> <p id="fAuthorthree" class="threelineshidden zhankaihshouqi"> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Mu?oz‐Castro Alvaro&option=202" target="_blank" rel="nofollow">Mu?oz‐Castro Alvaro;</a> </p> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zkzz" style="display: none;">展开▼</span> </div> </li> <li> <div style="display: flex;"> <span class="lefttit">作者单位</span> <div style="position: relative;margin-left: 3px;max-width: 639px;"> <div class="threelineshidden zhankaihshouqi" id="fOrgthree"> <p>Laboratorio de Química Inorgánica y Materiales MolecularesUniversidad Autonoma de Chile Llano Subercaceaux 2801San Miguel Santiago Chile;</p> </div> <span class="z_kbtnclass z_kbtnclassall hoverxs" id="zhdw" style="display: none;">展开▼</span> </div> </div> </li> <li > <span class="lefttit">收录信息</span> <span style="width: 86%;vertical-align: text-top;display: inline-block;"></span> </li> <li> <span class="lefttit">原文格式</span> <span>PDF</span> </li> <li> <span class="lefttit">正文语种</span> <span>eng</span> </li> <li> <span class="lefttit">中图分类</span> <span><a href="https://www.zhangqiaokeyan.com/clc/1186.html" title="物理化学（理论化学）、化学物理学">物理化学（理论化学）、化学物理学;</a></span> </li> <li class="antistop"> <span class="lefttit">关键词</span> <p style="width: 86%;vertical-align: text-top;"> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=double‐groups&option=203" rel="nofollow">double‐groups;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=gold clusters&option=203" rel="nofollow">gold clusters;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=relativistic&option=203" rel="nofollow">relativistic;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=spin‐orbit&option=203" rel="nofollow">spin‐orbit;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=superatoms&option=203" rel="nofollow">superatoms;</a> </p> <div class="translation"> 机译：双组;金簇;相对论;旋转轨道;超级; 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