The tardy dance of molecular orbitals

Frank Irmgard; Kraus Peter

摘要

Abstract >Molecular orbitals are obtained readily from quantum chemical calculations. Their densities sum up to the total electronic cloud which determines structure and reactivity of every system consisting of atoms, that is, of any kind of matter. The present study shows the flexibility but also the tardiness of molecular orbitals in slow motion movies. With such movies it is easy to get familiar with orbitals and with their motion on the picometer and femtosecond scales, but there are phenomena which also surprise the expert. As an example, the photochemistry and photophysics of butadiene is investigated. </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”>摘要</标题> >分子轨道从量子化学计算中容易地获得。它们的密度总结到总电子云，该云决定了由原子组成的每个系统的结构和反应性，即任何物质。本研究显示了慢动作电影中分子轨道的慢性。通过这些电影，很容易熟悉轨道，并在微微尺和飞秒尺度上的运动，但有现象也让专家意外。作为一个例子，研究了丁二烯的光化学和光学药物。</ 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20期</span><b style="margin: 0 2px;">|</b><span>共7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=Frank Irmgard&option=202" target="_blank" rel="nofollow">Frank Irmgard;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Kraus Peter&option=202" target="_blank" rel="nofollow">Kraus Peter;</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>Universit?t HannoverTheoretische ChemieHannover Germany;</p> <p>Universit?t HannoverTheoretische ChemieHannover Germany;</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=density functional theory&option=203" rel="nofollow">density functional theory;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=molecular dynamics&option=203" rel="nofollow">molecular dynamics;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=orbitals&option=203" rel="nofollow">orbitals;</a> </p> <div class="translation"> 机译：密度函数理论;分子动力学;轨道; 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