Perturbed structures generated using coordinates derived from compliance constants in internal vibrations for QTAIM dual functional analysis: Intrinsic dynamic nature of interactions

Nakanishi Waro; Hayashi Satoko

摘要

Abstract > Perturbed structures for QTAIM dual functional analysis (QTAIM‐DFA) are proposed to generate using the coordinates corresponding to the compliance force constants in internal vibrations (CIV). In QTAIM‐DFA, total electron energy densities H <sub>b</sub> ( r <sub>c</sub> ) are plotted versus H <sub>b</sub> ( r <sub>c</sub> ) – V <sub>b</sub> ( r <sub>c</sub> )/2 at bond critical points (BCPs) of interactions in question, where V <sub>b</sub> ( r <sub>c</sub> ) are potential energy densities at BCPs. Each plot of an interaction based on the data from both perturbed structures and fully optimized one takes the form (θ <sub>p</sub> , κ <sub>p</sub> ), where θ <sub>p</sub> corresponds to the tangent line of the plot and κ <sub>p</sub> is the curvature. The θ <sub>p</sub> values evaluated with CIV are equal to those obtained by partial optimizations with the interaction distance in question being fixed suitably, within the calculation errors. Very high applicability of CIV is demonstrated to generate the perturbed structures for QTAIM‐DFA. Dynamic nature of interactions based on (θ <sub>p</sub> , κ <sub>p</sub> ) with CIV is called “intrinsic dynamic nature of interactions.” </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</ tita> > qtaim双功能分析（qtaim-dfa）的扰动结构，用于使用与合规力常量对应的坐标生成内部振动（CIV）。在Qtaim-DFA中，总电子能量密度 H </ i> <sub> B </ sub>（ r </ b> <sub> c </ sub>）绘制而 H </ i> <sub> b </ sub>（ r </ b> <sub> c </ sub>） - v < / I> <子> b'/子>（的 [R </ i>的</ b> <子> C </子>）/ 2在键临界点有问题的相互作用（口岸），其中 v </ i> <sub> b </ sub>（ r </ i> </ i> <sub> c </ sub>）是bcps的潜在能量密度。每个基于来自扰动结构的数据和完全优化的相互作用的每个曲线形成（θ<sub> p </ sub>，κ<sub> p </ sub>），其中θ<sub> p </子>对应于曲线和κ<sub> p </ sub>的切线线是曲率。用CIV评估的θ<sub> p </ sub>值等于通过局部优化获得的那些，其中有问题的相互作用距离适当地固定在计算误差中。对CIV的非常高的适用性被证明为Qtaim-DFA产生扰动结构。基于相互作用的动态性质（θ<子> P </子>，κ<子> P </子>）与CIV被称为“相互作用的固有动态特性”。 </ 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11期</span><b style="margin: 0 2px;">|</b><span>共14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=Nakanishi Waro&option=202" target="_blank" rel="nofollow">Nakanishi Waro;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Hayashi Satoko&option=202" target="_blank" rel="nofollow">Hayashi Satoko;</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>Faculty of Systems EngineeringWakayama University 930 SakaedaniWakayama 640‐8510 Japan;</p> <p>Faculty of Systems EngineeringWakayama University 930 SakaedaniWakayama 640‐8510 Japan;</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=ab initio calculations&option=203" rel="nofollow">ab initio calculations;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=compliance force constants&option=203" rel="nofollow">compliance force constants;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=internal vibrations&option=203" rel="nofollow">internal vibrations;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=perturbed structures&option=203" rel="nofollow">perturbed structures;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=quantum theory of atoms‐in‐molecules&option=203" rel="nofollow">quantum theory of atoms‐in‐molecules;</a> </p> <div class="translation"> 机译：AB Initio计算;合规力常数;内部振动;扰动结构;量子原子分子理论; 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