Relativistic corrections to the electric field gradient given by linear response elimination of the small component formalism

Melo Juan I.; Maldonado Alejandro F.

摘要

Abstract > This article is concerned with the analysis of relativistic corrections to the electric field gradients (EFGs) via the linear response elimination of the small component scheme (LRESC). Originally developed for magnetic shielding constant, LRESC has been applied in many molecular properties and presented in this work describing EFG for the first time. Within LRESC we obtain relativistic corrections to EFG in terms of type="mathematics"> 1/ c (the speed of light) formally showing that, up to first order ( type="mathematics"> 1/ c 2 ), there are no virtual pair contributions; recovering the so‐called “no‐pair” approximation. Virtual pair contributions and triplet corrections arise at second order ( type="mathematics"> 1/ c 4 ). To assess the LRESC description of EFGs at Hartree‐Fock and DFT levels, we applied it to a simple heavy atom containing set of benchmark molecular systems, H X ( X ?=?F, Cl, Br, I, and At), and to linear Hg X <sub>2</sub> ( X ?=?Cl, Br, and I) molecules. Fully relativistic four‐component calculations were also done and taken as reference. The most important relativistic correction given by LRESC is a Mass‐velocity related contribution ( type="mathematics"> Δ Mv ) which represents close to 80% of the nonrelativistic result for At in HAt molecule. For Hg in Hg X <sub>2</sub> molecular systems, type="mathematics"> Δ </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”XML：Lang =“en”> <标题类型=“main”>抽象</ title> >本文涉及通过对电场梯度（EFGS）的相对论校正的分析小分量方案（LRESC）的线性响应消除。最初开发用于磁屏蔽常数，LRESC已在许多分子特性中应用，并在这项工作中首次描述了EFG。在LRESC中，我们在<跨度类型=“数学”> 1 / c </ spr>（光速）正式显示，最多一顺序（类型=“数学”> 1 / c </ i> 2 </ sup> </ span>），没有虚拟对贡献;恢复所谓的“无对”近似。虚拟对贡献和三联校正在二阶（<跨度类型=“数学”> 1 / C 4 </ sup> </ span>）时出现。为了评估Hartree-Fock和DFT水平在Hartree-Fock和DFT水平的LRESC描述，我们将其应用于一个简单的重型原子，其含有基准分子系统的一组，H <I> x（ x </ i>？= ？F，Cl，Br，i，AT），以及线性Hg x <sub> 2 </ sub>（ x </ i>？=？cl，br，和i）分子。还进行了完全相同的四组分计算并作为参考。 LRESC给出的最重要的相对论校正是质量速度</ i>相关贡献（类型=“数学”>Δ mv </ sup> </ span>），其近于80在帽子分子中的非筛选结果的百分比。对于Hg x </ i> <sub> 2 </ sub>分子系统，型=“数学”>δ </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>2019年第15期</span><b style="margin: 0 2px;">|</b><span>共15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=Melo Juan I.&option=202" target="_blank" rel="nofollow">Melo Juan I.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Maldonado Alejandro F.&option=202" target="_blank" rel="nofollow">Maldonado Alejandro F.;</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>Departamento de Física Facultad de Ciencias Exactas y NaturalesUniv. de Buenos Aires and IFIBA CONICETBuenos Aires Argentina;</p> <p>Instituto de Modelado e Innovación Tecnológica CONICET‐UNNECorrientes Argentina;</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=DFT&option=203" rel="nofollow">DFT;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=EFG&option=203" rel="nofollow">EFG;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=LRESC&option=203" rel="nofollow">LRESC;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=no‐pair approximation&option=203" rel="nofollow">no‐pair approximation;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=relativistic effects&option=203" rel="nofollow">relativistic effects;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=virtual pairs&option=203" rel="nofollow">virtual pairs;</a> </p> <div class="translation"> 机译：DFT;EFG;LRESC;没有对近似;相对论效应;虚拟对; </div> </li> </ul> </div> </div> <div class="literature cardcommon"> <div class="similarity "> 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<li> <div> <b>7. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/02031357186.html">外加交直流电场作用下一类球形梯度复合介质的有效非线性响应</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=戈艳华&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 戈艳华</a> <span> . 2014</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/06120104877572.html">用于将线性部件组装成条带状的工具和方法,以及组装成条带状的线性部件和所述线性部件的末端部分结构</a> <b>[P]</b> . <span> 中国专利： CN1675574A </span> <span> . 2005-09-28</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120153600.html">用介质层校正电场分布非线性的触摸屏</a> <b>[P]</b> . <span> 中国专利： CN1160661C </span> <span> . 2004.08.04</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130441613915.html">EDDY CURRENT CORRECTION METHOD INCLUDING STEPS OF CALCULATING CORRECTION VALUE, PERFORMING GRADIENT MAGNETIC FIELD CORRECTION, AND SIMULATING GRADIENT MAGNETIC FIELDS AND PERFORMING GRADIENT MAGNETIC FIELD CORRECTION, AND MAGNETIC RESONANCE IMAGING APPARATUS</a> <b>[P]</b> . <span> 外国专利：  KR20040071634A </span> <span> . 2004-08-12</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：涡流校正方法，包括计算校正值，执行梯度磁场校正，模拟梯度磁场和性能梯度磁场校正以及磁共振成像设备的步骤 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130448204386.html">Linear magnetic field correction method in magnetic resonance apparatus, involves equalizing magnetic field within analysis area using correction gradient magnetic field</a> <b>[P]</b> . <span> 外国专利：  DE19954926A1 </span> <span> . 2001-05-31</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：磁共振设备中的线性磁场校正方法，涉及使用校正梯度磁场对分析区域内的磁场进行均衡 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130435384910.html">Correction of the effect of gradient field non-linearities in phase contrast MRI</a> <b>[P]</b> . <span> 外国专利：  US7202662B2 </span> <span> . 2007-04-10</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：校正相衬MRI中梯度场非线性的影响 </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('0704019755372','4',7,2,1,'',this,24)" 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