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首页> 外文期刊>International Journal of Quantum Chemistry >A theoretical study of the photoelectron spectra of dichloroketene with accurate computation of ionization energies via complete basis set limit extrapolation
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A theoretical study of the photoelectron spectra of dichloroketene with accurate computation of ionization energies via complete basis set limit extrapolation

机译：二氯乙烯光电子光谱通过完全基准设定极限外推的精确计算二氯乙烯的理论研究

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Abstract > We calculated the equilibrium geometries and harmonic vibrational frequencies of the ground state and five cationic states of dichloroketene using (TD‐)B3LYP, PBE0, and M06/M06‐2X approaches. The photoelectron spectra of dichloroketene were simulated by computing Franck‐Condon factors. The ionization energies were computed using the CCSD(T) approach with extrapolation to the complete basis set (CBS) limit. We propose two new CBS energy formulas ( E ?=? E <sub>CBS</sub> ?+? A exp(‐ x )?+? B /( x ?1) n , n ?=?2 or 3) and compare the performance of different CBS approaches. A new ionic state of dichloroketene belonging to the C <sub>s</sub> point group is reported. This state is identified as the first excited state of Cl <sub>2</sub> CCO + having a double‐well potential‐energy curve along the CCO bending mode with a barrier height of 1.335?eV. The simulated photoelectron spectra are in agreement with the experiment. The vertical ionization energies calculated via spectral simulation are more accurate compared with those obtained at the ground‐state structure. Among the CBS formulas used, the proposed ansatz with n ?=?2 performs best, with a mean absolute error of 0.021 and 0.012?eV for the adiabatic and vertical ionization energies, respectively. </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> >我们计算了地态的平衡几何和谐波振动频率和二氯丙烯的五种阳离子状态使用（TD-）B3LYP，PBE0和M06 / M06-2X方法。通过计算Franck-Condon因子模拟二氯乙烯的光电子光谱。使用CCSD（T）方法来计算电离能量，并以外推到完整的基础集（CBS）限制。我们提出了两个新的CBS能量公式（ e </ i>？ e </ i> <sub> cbs </ sub>？+？ a </ i> exp（ - < i> x </ i>）？+？ b </ i> /（ x </ i>？1） n </ i> </ sup>，<i > n </ i>？=？2或3）并比较不同的CBS方法的性能。报告了属于 C </ i> <sub> s </ sub>点组的新的二氯乙烯的离子状态。该状态被识别为CCO的第一个激励状态，其具有沿CCO弯曲模式的双孔电位能曲线具有1.335的屏障高度的双孔电位 - 能量曲线。模拟光电子谱与实验一致。与在地状态结构中获得的那些相比，通过光谱模拟计算的垂直电离能更准确。在使用CBS公式中，具有 n </ i>的提出的ansatz是最佳的，其平均绝对误差为0.021和0.012的绝对误差分别用于绝热和垂直电离能量。 </ 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>2019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=Chang Jia‐Lin&option=202" target="_blank" rel="nofollow">Chang Jia‐Lin;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Hsieh Jung‐Hang&option=202" target="_blank" rel="nofollow">Hsieh Jung‐Hang;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Huang Yun‐Jhu&option=202" target="_blank" rel="nofollow">Huang Yun‐Jhu;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Chen Chiing‐Chang&option=202" target="_blank" rel="nofollow">Chen Chiing‐Chang;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Chang Mu‐Fong&option=202" target="_blank" rel="nofollow">Chang Mu‐Fong;</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>Department of Science Education and ApplicationNational Taichung University of EducationTaichung Taiwan Republic of China;</p> <p>Department of Science Education and ApplicationNational Taichung University of EducationTaichung Taiwan Republic of China;</p> <p>Department of Science Education and ApplicationNational Taichung University of EducationTaichung Taiwan Republic of China;</p> <p>Department of Science Education and ApplicationNational Taichung University of EducationTaichung Taiwan Republic of China;</p> <p>Department of Computer ScienceNational Chiao Tung UniversityHsinchu Taiwan Republic of China;</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=complete basis set limit&option=203" rel="nofollow">complete basis set limit;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Dichloroketene&option=203" rel="nofollow">Dichloroketene;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Franck‐Condon factor&option=203" rel="nofollow">Franck‐Condon factor;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=ionization energy&option=203" rel="nofollow">ionization energy;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=photoelectron spectrum&option=203" rel="nofollow">photoelectron spectrum;</a> </p> <div class="translation"> 机译：完整的基础设定限制;二氯乙烯;Franck-Condon因子;电离能量;光电子谱; 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