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The effects of higher orders of perturbation theory on the correlation energy of atoms and bonds in molecules

机译：扰动理论较高令对分子原子相关能量的影响

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Abstract > We examine, for the first time, the effects of higher orders of M?ller–Plesset perturbation theory on the individual atoms within a molecule and the bonds between them, via the topological energy partitioning method of interacting quantum atoms. In real terms (i.e., not by absolute value) MP3 decreases the correlation energy of a bond, and MP4SDQ also decreases the energy of the atoms at either end of the bond. In addition, we investigated long‐range through‐space dispersive effects on a H <sub>2</sub> oligomer. Overall, MP3 is the largest correction to the correlation energy, and most of that energy is allocated to chemical bonds, reducing their values in actual terms. The MP4SDQ bond correlation correction, despite being relatively small, tends to have two effects: (i) for small or negative correlation energies MP4SDQ tends to decrease the bond correlation values even more, and (ii) for large (positive) bond correlation energies MP4SDQ tends to restore the bond correlation energies from the MP3 back toward the MP2 values. Furthermore, each individual part of a molecule or complex (atom or bond) has a specific convergence pattern for the MP n series: through‐space interactions converge at MP2 but bonds converge at MP3 level. The atomic correlation energy appears to head toward convergence at the MP4 level. </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</ title> >我们首次检查M？Ller-Plesset扰动理论的效果在单个原子内通过相互作用的量子原子的拓扑能量分配方法分子和它们之间的键。实际上（即，不是绝对值）MP3降低键的相关能量，MP4SDQ也降低了键的任一端原子的能量。此外，我们研究了对H <sub> 2 </ sub>低聚物的远程空间分散效果。总体而言，MP3是对相关能量的最大校正，大部分能量都分配给化学键，在实际术语中降低了它们的价值。 MP4SDQ键相关校正，尽管相对较小，往往具有两个效果：（i）对于小或负相关能量，MP4SDQ倾向于降低债券相关值甚至更多，并且（ii）对于大（肯定）键合能量MP4SDQ倾向于将键相关能量从MP3返回到MP2值。此外，分子或复合物（原子或粘合）的每个单独的部分具有用于MP的局部的特定会聚模式：通过空间相互作用在MP2处收敛，但键会在MP3水平处收敛。原子相关能量似乎在MP4水平上朝向收敛性。 </ 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8期</span><b style="margin: 0 2px;">|</b><span>共12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=Vincent Mark A.&option=202" target="_blank" rel="nofollow">Vincent Mark A.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Silva Arnaldo F.&option=202" target="_blank" rel="nofollow">Silva Arnaldo F.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=McDonagh James L.&option=202" target="_blank" rel="nofollow">McDonagh James L.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Popelier Paul L. A.&option=202" target="_blank" rel="nofollow">Popelier Paul L. A.;</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>Manchester Institute of Biotechnology University of Manchester 131 Princess StreetManchester M1 7DN Great Britain;</p> <p>Manchester Institute of Biotechnology University of Manchester 131 Princess StreetManchester M1 7DN Great Britain;</p> <p>Manchester Institute of Biotechnology University of Manchester 131 Princess StreetManchester M1 7DN Great Britain;</p> <p>Manchester Institute of Biotechnology University of Manchester 131 Princess StreetManchester M1 7DN Great Britain;</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=glycine&option=203" rel="nofollow">glycine;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=interacting quantum atoms&option=203" rel="nofollow">interacting quantum atoms;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=MP n&option=203" rel="nofollow">MP n;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=QTAIM&option=203" rel="nofollow">QTAIM;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=quantum chemical topology&option=203" rel="nofollow">quantum chemical topology;</a> </p> <div class="translation"> 机译：甘氨酸;相互作用的量子原子;MP n;qtaim;量子化学拓扑; </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/0704019755782.html">The effects of higher orders of perturbation theory on the correlation energy of atoms and bonds in molecules</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Vincent Mark A.&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">Vincent Mark A.,</a> <a 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