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Perspective: Coupled cluster theory for atoms and molecules in strong magnetic fields

机译:透视:强磁场中原子和分子的耦合簇理论

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Abstract > In this perspective, the theoretical treatment of atoms and molecules in strong magnetic fields is discussed. As this is a rather unexplored field, accurate predictions from theory are essential. This is particularly important in the context of astrophysics for the interpretation of observational spectra from white‐dwarf stars that can exhibit magnetic fields up to about 1 B <sub>0</sub> ( <mat:math display="inline" altimg="urn:x-wiley:00207608:media:qua25391:qua25391-math-0001" wiley:location="equation/qua25391-math-0001.png"> <mat:mo>≈</mat:mo> </mat:math> 235,000 T). A theoretical treatment beyond the pertubation limit requires methods that can deal with finite magnetic fields. Results obtained using coupled cluster (CC) as well as equation‐of‐motion CC theory are presented with a focus on a discussion of the so‐called “perpendicular paramagnetic bonding mechanism” as well as on the influence of electron correlation on total and binding energies. Additionally, the performance of functionals in current density functional theory is discussed. As exact results are completely unknown, highly accurate benchmarks are essential to assess the quality of density functional theory results. Finally, an outlook on future theoretical developments is given. </abstract> </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</标题> >在本文中,讨论了强磁场中原子和分子的理论处理。因为这是一个相当未开发的领域,理论的准确预测是必不可少的。这在天体物理学的背景下尤为重要,用于从白矮星的观察光谱解释,这可以表现出高达约1的磁场的磁场</ i> <sub> 0 </ sub>(<mat:math显示=“内联”Altimg =“URN:X-Wiley:00207608:媒体:Qua25391:Qua25391-Math-0001”Wiley:Location =“等式/ Qua25391-Math-0001.png”> <mat:Mo>≈</ MAT:MO> </ MAT:数学> 235,000 T)。超出静音限制的理论处理需要可以处理有限磁场的方法。使用耦合簇(CC)以及运动方程CC理论获得的结果,并侧重于对所谓的“垂直顺磁粘结机构”的讨论以及电子相关对总和粘合的影响能量。另外,讨论了当前密度泛函理论中的功能的性能。随着确切的结果完全未知,高度准确的基准对于评估密度功能理论结果的质量至关重要。最后,给出了未来理论发展的观点。 </ p> </ abstract> </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1期</span><b style="margin: 0 2px;">|</b><span>共9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=Stopkowicz Stella&option=202" target="_blank" rel="nofollow">Stopkowicz Stella;</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>Institut für Physikalische Chemie Universit?t MainzMainz D‐55099 Germany;</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=coupled cluster theory&option=203" rel="nofollow">coupled cluster theory;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=equation‐of‐motion coupled cluster&option=203" rel="nofollow">equation‐of‐motion coupled cluster;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=strong magnetic field&option=203" rel="nofollow">strong magnetic field;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=white dwarfs&option=203" rel="nofollow">white dwarfs;</a> </p> <div class="translation"> 机译:耦合簇理论;运动耦合簇;强磁场;白矮星; </div> </li> </ul> </div> </div> <div class="literature cardcommon"> <div class="similarity "> <h3 class="all_title" id="enpatent66">相似文献</h3> <div class="similaritytab clearfix"> <ul> <li class="active" >外文文献</li> <li >中文文献</li> <li >专利</li> </ul> </div> <div class="similarity_details"> <ul > <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704019755911.html">Perspective: Coupled cluster theory for atoms and molecules in strong magnetic fields</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Stopkowicz Stella&option=202" target="_blank" rel="nofollow" class="tuijian_auth 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href="/patent-detail/061204698995.html">KL分子筛负载单原子Pt与PtxFe团簇结构催化剂及其制备方法与应用</a> <b>[P]</b> . <span> 中国专利: CN109364988B </span> <span> . 2021.10.01</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120100051376.html">KL分子筛负载单原子Pt与PtxFe团簇结构催化剂及其制备方法与应用</a> <b>[P]</b> . <span> 中国专利: CN109364988A </span> <span> . 2019-02-22</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130429255108.html">Method for electrochemical-magneto-energyquanta-mechanical oxidation splitting of water to atom and molecules in water-gasification condenser, comprises producing intermediate magnetic field high voltage time areas of strong permeability</a> <b>[P]</b> . <span> 外国专利: <!-- 德国专利: --> DE102008004954A1 </span> <span> . 2009-10-22</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译:在水-气化冷凝器中将水进行电化学-磁能量子机械氧化分解为原子和分子的方法,包括产生强磁导率的中间磁场高压时区 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130417735713.html">System to generate and maintain a magnetic field with a field reversed Configuration comprising a confinement Chamber, First and second section of Formation of FRC diametrically opposite coupled to the confinement Chamber, a Plurality of injectors do Atoms Neu The coupled.</a> <b>[P]</b> . <span> 外国专利: <!-- --> CL2014001188A1 </span> <span> . 2014-10-17</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译:产生并维持具有反向磁场构造的磁场的系统,该系统包括:密闭室,与该密闭室径向相对地连接的FRC的第一和第二部分,多个喷射器与原子管耦合。 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130441457319.html">Measuring electrical and/or magnetic fields, especially on surfaces, involves detecting at least one property of atoms and/or molecules and/or gases after their interaction with fields</a> <b>[P]</b> . <span> 外国专利: <!-- 德国专利: --> DE10221167A1 </span> <span> . 2003-11-27</span> </div> <p class="zwjiyix translation" style="max-width: initial;height: auto;word-break: break-all;white-space: initial;text-overflow: initial;overflow: initial;"> <span>机译:测量电场和/或磁场,尤其是在表面上的电场和/或磁场,涉及在原子和/或分子和/或气体与场相互作用之后检测其至少一种性质。 </span> </p> </li> </ul> </div> </div> </div> <div class="theme cardcommon" style="overflow: auto;display:none"> <h3 class="all_title" id="enpatent55">相关主题</h3> <ul id="subject"> </ul> </div> </div> </div> </div> <div class="right rightcon"> <div class="details_img cardcommon clearfix" style="margin-bottom: 10px;display:none;" > </div> </div> </div> <div id="thesis_get_original1" class="downloadBth" style="bottom: 19px;z-index: 999;" onclick="ywcd('0704019755911','4',7,2,1,'',this,24)" class="delivery" prompt="010401" title="通过人工服务将文献原文发送至邮箱" >获取原文</div> <div class="journalsub-pop-up" 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