Foundations of the LRESC model for response properties and some applications

机译：LRESC模型的响应性能和一些应用的基础

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Abstract >Accurate calculations of some response properties, like the NMR spectroscopic parameters, are quite exigent for the theoretical quantum chemistry models together with the computational codes that are written from them. They need to include a very good description of the electronic density in regions close to the nuclei. When heavy‐atom containing systems are studied, those requirements become even higher. Given that relativistic effects must be included in one way or another on the calculation of response properties of heavy‐atoms and heavy‐atom containing molecules, different schemes were developed during the past decades to include them in as good as possible way. There are some four‐component models, which include relativistic effects in a very compact way, although calculations have large time‐consumption; one also needs to deal with new and unusual four‐component operators. There are also two‐component models, which in general may be less accurate, although their application to property calculations on medium‐size and large‐size molecules are feasible, and they maintain the application of usual operators. In this review, we give the fundamentals of the two‐component linear response elimination of small component formalism, LRESC, together with some applications to few selected response properties. New physical insights do appear when the LRESC model is used to analyze the effect of the environment on magnetic shieldings, and when one search for the relativistic extension of well‐known nonrelativistic relationships like Flygare's relation among the NMR magnetic shielding and the nuclear spin‐rotation constant. A similar relationship is found for the g‐tensor and the susceptibility tensor. </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”XML：Lang =“en”> <标题类型=“main”>抽象</ title> >一些响应属性的准确计算，如NMR光谱参数，非常简单地为理论量子化学模型以及由它们写的计算代码。他们需要在靠近核附近的区域内包括对电子密度的非常好的描述。当研究重型原子的系统时，这些要求变得更高。鉴于相对论效应必须以一种方式包括重型原子和重型原子分子的响应性能的情况下，在过去几十年中开发了不同的方案，以尽可能良好地包括它们。有一些四组成型号，包括以非常紧凑的方式相对相关的效果，尽管计算具有大的耗时量;还需要处理新的和不寻常的四组件运营商。还有两个组件模型，这通常可能不太准确，尽管它们对中等尺寸和大尺寸分子的性质计算的应用是可行的，并且它们保持通常运营商的应用。在这篇综述中，我们提供了双组分线性反应消除小型组件形式主义，LRESC的基本面，以及一些应用程序的一些应用程序。 LRESC模型用于分析环境对磁屏蔽的影响，以及当一个搜索众所周知的非椭圆形关系等众所周知的非椭圆关系等众所周知的非椭圆形关系时，将出现新的物理洞察力。持续的。找到类似的关系，用于G-Tensor和易感性张量。</ 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33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=Aucar Gustavo A.&option=202" target="_blank" rel="nofollow">Aucar Gustavo A.;</a> <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=Aucar Ignacio Agustín&option=202" target="_blank" rel="nofollow">Aucar Ignacio Agustín;</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>Instituto de Modelado e Innovación Tecnológica CONICET‐UNNE and Departamento de Física FCENA‐UNNE Avda. Libertad 5460W3404AAS Corrientes Argentina;</p> <p>Instituto de Física de Buenos Aires CONICET and Departamento de Física FCEN‐UBA Ciudad UniversitariaC1428EGA Buenos Aires Argentina;</p> <p>Instituto de Modelado e Innovación Tecnológica CONICET‐UNNE and Departamento de Física FCENA‐UNNE Avda. Libertad 5460W3404AAS Corrientes Argentina;</p> <p>Instituto de Modelado e Innovación Tecnológica CONICET‐UNNE and Departamento de Física FCENA‐UNNE Avda. Libertad 5460W3404AAS Corrientes 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=g‐tensor&option=203" rel="nofollow">g‐tensor;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=NMR&option=203" rel="nofollow">NMR;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=response properties&option=203" rel="nofollow">response properties;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=spin‐rotation tensor&option=203" rel="nofollow">spin‐rotation tensor;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=two‐component methods&option=203" rel="nofollow">two‐component methods;</a> </p> <div class="translation"> 机译：G-Tensor;NMR;响应性质;旋转扭转张量;双组分方法; </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/0704019755746.html">Foundations of the LRESC model for response properties and some applications</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Aucar Gustavo A.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Aucar Gustavo A.,</a> <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" class="tuijian_auth tuijian_authcolor">Melo Juan I.,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Aucar Ignacio Agustín&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Aucar Ignacio Agustín,</a> <a href="/journal-foreign-21753/" target="_blank" rel="nofollow" class="tuijian_authcolor">International Journal of Quantum Chemistry .</a> <span>2018</span><span>,第1期</span> </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：LRESC模型的响应性能和一些应用的基础</span> </p> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/academic-journal-foreign_journal-aerospace-engineering_thesis/020415705620.html">Nonlinear Flexural Response of Laminated Composite Plates on a Nonlinear Elastic Foundation with Uncertain System Properties under Lateral Pressure and Hygrothermal Loading: Micromechanical Model</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Rajesh Kumar&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Rajesh Kumar,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=H. 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