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Next‐generation quantum theory of atoms in molecules for the ground and excited states of fulvene

机译：用于富vene的地面和激发态的分子中原子的下一代量子理论

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Abstract > A vector‐based representation of the chemical bond is introduced, which we refer to as the bond‐path framework set B =?{ p , q , r }, where p , q , and r represent 3 eigenvector‐following paths with corresponding lengths H * , H , and the familiar quantum theory of atoms in molecules (QTAIM) bond‐path length (BPL). The intended application of B is for molecules subjected to various types of reactions and distortions, including photoisomerization reactions, applied torsions θ , or normal modes of vibration. The lengths H * and H of the eigenvector‐following paths are constructed using the cssStyle="text-decoration:underline"> e <sub> 1 </sub> and cssStyle="text-decoration:underline"> e <sub> 2 </sub> Hessian eigenvectors, respectively, along the bond path, these corresponding to the least and most preferred directions of charge density accumulation. In particular, the paths p and q provide a vector representation of the scalar QTAIM ellipticity ε . The bond‐path framework set B is applied to the excited state deactivation of fulvene that involves distortions along various intramolecular degrees of freedom, such as the bond stretching/compression of bond‐length alternation and bond torsion distortions. We find that the H </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”>摘要</ title> >化学键的基于矢量的表示，我们称之为债券-Path框架集 b </ i> =？{ p </ i>， q </ i>， r </ i>}，其中 p </ i>， q </ i>， r </ i>用相应的长度表示3个特征向量，相应的长度 h </ i> * </ sup>， H </ i>，以及分子（qtaim）键合路径长度（BPL）中的熟悉量子理论。 B </ i>的预期应用是用于经受各种类型的反应和失真的分子，包括光异构化反应，施加的扭转θ</ i>或正常的振动模式。使用 cssstyle =“text-decoration：niglline”构建特征向量路径的长度 h </ i> * </ sup>和 h </ i>。< b> e </ b> </ span> <sub> 1 </ sup>和 cssstyle =“文本装饰：下划线”> e </ b> </ span > <亚> 2 </ sub> Hessian特征向量，沿键合路径分别对应于电荷密度累积的最小和最优选的方向。特别地，路径 p </ i>和 q </ i>提供标量qtaim椭圆椭圆形ε</ i>的矢量表示。将键盘路径框架组B应用于富vene的激发态失活，涉及沿着各种分子内自由度的扭曲，例如粘合长度交替和粘合扭转失真的键拉伸/压缩。我们发现 h </ i> </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22期</span><b style="margin: 0 2px;">|</b><span>共11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=Huang Wei Jie&option=202" target="_blank" rel="nofollow">Huang Wei Jie;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Momen Roya&option=202" target="_blank" rel="nofollow">Momen Roya;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Azizi Alireza&option=202" target="_blank" rel="nofollow">Azizi Alireza;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Xu Tianlv&option=202" target="_blank" rel="nofollow">Xu Tianlv;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Kirk Steven R.&option=202" target="_blank" rel="nofollow">Kirk Steven R.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Filatov Michael&option=202" target="_blank" rel="nofollow">Filatov Michael;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Jenkins Samantha&option=202" target="_blank" rel="nofollow">Jenkins Samantha;</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>Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine‐Processing and Advanced Materials of Hunan Province of Ministry of Education (MOE)College of Chemistry and Chemical Engineering Hunan Normal;</p> <p>Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine‐Processing and Advanced Materials of Hunan Province of Ministry of Education (MOE)College of Chemistry and Chemical Engineering Hunan Normal;</p> <p>Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine‐Processing and Advanced Materials of Hunan Province of Ministry of Education (MOE)College of Chemistry and Chemical Engineering Hunan Normal;</p> <p>Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine‐Processing and Advanced Materials of Hunan Province of Ministry of Education (MOE)College of Chemistry and Chemical Engineering Hunan Normal;</p> <p>Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine‐Processing and Advanced Materials of Hunan Province of Ministry of Education (MOE)College of Chemistry and Chemical Engineering Hunan Normal;</p> <p>Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine‐Processing and Advanced Materials of Hunan Province of Ministry of Education (MOE)College of Chemistry and Chemical Engineering Hunan Normal;</p> <p>Key Laboratory of Chemical Biology and Traditional Chinese Medicine Research and Key Laboratory of Resource Fine‐Processing and Advanced Materials of Hunan Province of Ministry of Education (MOE)College of Chemistry and Chemical Engineering Hunan Normal;</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=chemical bond&option=203" rel="nofollow">chemical bond;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=excited state&option=203" rel="nofollow">excited state;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=fulvene&option=203" rel="nofollow">fulvene;</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> </p> <div class="translation"> 机译：化学键;激动的状态;富士;qtaim; </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 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W. </a> <span>1966</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：量子理论研究激发态原子和分子的能量，特别是它们出现在上层和恒星大气中，以及在经历燃烧的材料中，第五次半年状态报告，1 oct。 1965年 - 3月31日。 1966年</span> </p> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/academic-journal-cn_journal-anhui-normal-university-natural-science_thesis/0201247722773.html">利用分子束和激光技术研究电子激发态原子、分子的态-态传能(II)--亚稳态原子传能和激发态分子内能量传递</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=李学初&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 李学初</a> <span> <a href="/journal-cn-4497/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 安徽师范大学学报（自然科学版） </a> </span> <span> . 2000</span><span>,第002期</span> </span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/academic-journal-cn_science-technology-innovation-herald_thesis/0201257933813.html">低温氢等离子体中氢原子分子激发态分析</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=高映雪&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 高映雪</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=吴卫东&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,吴卫东</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=戴阳&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,戴阳</a> <span> <a href="/journal-cn-5184/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 科技创新导报 </a> </span> <span> . 2010</span><span>,第036期</span> </span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/academic-journal-cn_journal-anhui-normal-university-natural-science_thesis/0201247722589.html">利用分子束和激光技术研究电子激发态原子、分子的态-态传能(I)--转动态-态传能和电子态产物的分支比</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=李学初&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 李学初</a> <span> <a href="/journal-cn-4497/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 安徽师范大学学报（自然科学版） </a> </span> <span> . 2000</span><span>,第001期</span> </span> </div> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/academic-journal-cn_journal-atomic-molecular-physics_thesis/0201254880861.html">多原子分子高激发振动能谱的非线性量子理论计算的程序化</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=肖长明&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 肖长明</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=罗久里&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,罗久里</a> <span> <a href="/journal-cn-16152/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 原子与分子物理学报 </a> </span> <span> . 1999</span><span>,第004期</span> </span> </div> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/academic-journal-cn_college-physics_thesis/0201229567113.html">双原子分子振动能级半量子化及量子理论的数值计算</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=张磬兰&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 张磬兰</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=王燕昌&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,王燕昌</a> <span> <a href="/journal-cn-10568/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 大学物理 </a> </span> <span> . 1997</span><span>,第001期</span> </span> </div> </li> <li> <div> <b>6. </b><a class="enjiyixqcontent" href="/academic-conference-cn_meeting-2181_thesis/02022414799.html">受激多原子分子激发态碰撞截面变化的分析和解析计算</a> <b>[C]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=XU Hai&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . XU Hai</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=徐海&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,徐海</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=郑沄&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,郑沄</a> <span> <a href="/conference-cn-2181/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 第十八届全国分子光谱学术会议 </a> <span> <span> . 2014</span> </span> </div> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/020316077260.html">下一代分子中原子量子理论的发展和应用</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Alireza Azizi&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . Alireza Azizi</a> <span> . 2020</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/06120109105581.html">铯混合氦原子的无极灯及其用于铯激发态光谱的方法</a> <b>[P]</b> . <span> 中国专利： CN106602400A </span> <span> . 2017-04-26</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120113641387.html">供用于治疗和/或预防晒伤和/或预防U.V.损伤的具有激发态分子内质子转移（ESIPT）特性的化合物</a> <b>[P]</b> . <span> 中国专利： CN113692403A </span> <span> . 2021-11-23</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130424392818.html">GEAR VORTEX compensated WET due to activation and emission quantum layers and quantum ASSOCIATIONS OF ATOM by deformation, mutual rotation and generation of transverse oscillations in quantum LAYERS ATOM to the activity of parietal processes arising in the vortex heat pipe type Ranko</a> <b>[P]</b> . <span> 外国专利：  RU2009139944A </span> <span> . 2011-05-10</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：GEAR VORTEX通过活化，发射量子层和ATOM的量子缔合而补偿了WET，这是由于量子层ATOM中的变形，相互旋转和横向振荡的产生对涡旋热管Ranko产生的顶面过程的活动 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130413100004.html">Quantum state estimation methods, such as atoms or molecules in the substance or substances near the quantum state estimation apparatus and computer program</a> <b>[P]</b> . <span> 外国专利：  JP5902495B2 </span> <span> . 2016-04-13</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：量子态估计方法，例如该量子态估计装置附近的一种或多种物质中的原子或分子以及计算机程序 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130421610487.html">QUANTUM STATE ESTIMATION METHOD FOR ATOMS OR MOLECULES, ETC. IN OR IN VICINITY OF SUBSTANCE, QUANTUM STATE ESTIMATION DEVICE, AND COMPUTER PROGRAM</a> <b>[P]</b> . <span> 外国专利：  JP2013156796A </span> <span> . 2013-08-15</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：原子或分子的量子态估计方法，等等。物质内，量子态估计装置和计算机程序的内部或外部 </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('0704019755745','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" style="display: none"> <div 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