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A global potential energy surface and time‐dependent quantum wave packet calculation of Au?+?H ₂2 reaction

机译：Auα+Δh_{2反应的全球势能表面和时间依赖量子波分组计算}

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Abstract > A global potential energy surface (PES) corresponding to the ground state of AuH <sub>2</sub> system has been constructed based on 22?853 ab initio energies calculated by the multireference configuration interaction method with a Davidson correction. The neural network method is used to fit the PES, and the root mean square error is only 1.87 meV. The topographical features of the novel global PES are compared with previous PES which is constructed by Zanchet et al. (Zanchet PES). The global minimum energy reaction paths on the two PESs both have a well and a barrier. Relative to the Au?+?H <sub>2</sub> reactants, the energy of well is 0.316 eV on the new PES, which is 0.421 eV deeper than Zanchet PES. The calculation of Au( 2 S)?+?H <sub>2</sub> (X 1 Σ <sub>g</sub> + ) → AuH(X 1 Σ + )?+?H( 2 S) dynamical reaction is carried out on new PES, by the time‐dependent quantum wave packet method (TDWP) with second order split operator. The reaction probabilities, integral cross‐sections (ICSs) and differential cross‐sections are obtained from the dynamics calculation. The threshold in the reaction is about 1.46 eV, which is 0.07 eV smaller than Zanchet PES due to the different endothermic energies on the two PESs. At low collision energy (<2.3 eV), the total ICS is larger than the result obtained on Zanchet PES, which can be attributed to the difference of the wells and endothermic energies. </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> >与AUH <sub> 2的地面相对应的全局电位能量表面（PE） </ sub>系统已经基于由多引导配置交互方法计算的22？853 AB Initio Energies，具有Davidson校正。神经网络方法用于适合PE，根均方误差仅为1.87 MEV。将新的全球PE的地形特征与由Zanchet等人构成的先前的PE进行了比较。（Zanchet PES）。两种PES的全球最小能量反应路径都具有井和屏障。相对于Au？h <sub> 2 </ sub>反应物，井的能量是新PES的0.316eV，比Zanchet PE更深的0.421eV。 Au的计算（ 2 </ sup> s）？+Δh<sub> 2 </ sub>（x 1 </ sup>σ<sub> g </ sub> + </ sup>）→auh（x 1 </ sup>σ + </ sup>）？+Δh（ 2 </ sup> s）动态反应在新的pes上进行，通过时间依赖量子波分组方法（TDWP），具有二阶分开运算符。从动力学计算获得反应概率，积分横截面（ICS）和差分横截面。反应中的阈值约为1.46eV，这是由于两个PES上的不同吸热能量小于Zanchet PES 0.07eV。在低碰撞能量（<2.3EV）下，总IC大于Zanchet PE上获得的结果，其可归因于井和吸热能量的差异。 </ 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3期</span><b style="margin: 0 2px;">|</b><span>共10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=Yuan Meiling&option=202" target="_blank" rel="nofollow">Yuan Meiling;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Li Wentao&option=202" target="_blank" rel="nofollow">Li Wentao;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Yuan Jiuchuang&option=202" target="_blank" rel="nofollow">Yuan Jiuchuang;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Chen Maodu&option=202" target="_blank" rel="nofollow">Chen Maodu;</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 Materials Modification by Laser Electron and Ion Beams Ministry of EducationSchool of Physics and Optoelectronic Technology Dalian University of TechnologyDalian 116024 People's Republic of China;</p> <p>Department of College Foundation EducationBoHai UniversityJinzhou 121000 Liaoning China;</p> <p>State Key Laboratory of Molecular Reaction DynamicsDalian Institute of Chemical Physics Chinese Academy of Science Zhongshan Road 457Dalian 116023 People's Republic of China;</p> <p>Key Laboratory of Materials Modification by Laser Electron and Ion Beams Ministry of EducationSchool of Physics and Optoelectronic Technology Dalian University of TechnologyDalian 116024 People's 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=AuH 2 system&option=203" rel="nofollow">AuH 2 system;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=integral cross‐section&option=203" rel="nofollow">integral cross‐section;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=neural network&option=203" rel="nofollow">neural network;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=potential energy surface&option=203" rel="nofollow">potential energy surface;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=time‐dependent wave packet&option=203" rel="nofollow">time‐dependent wave packet;</a> </p> <div class="translation"> 机译：AUH 2系统;积分横截面;神经网络;势能表面;时间依赖性波包; 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href="/patent-detail/061201513899.html">水流分差势能波振式混合反应池</a> <b>[P]</b> . <span> 中国专利： CN103508524B </span> <span> . 2014.12.17</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120102148749.html">水流分差势能波振式混合反应池</a> <b>[P]</b> . <span> 中国专利： CN103508524A </span> <span> . 2014-01-15</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130405874115.html">calculation system for convective available potential energy using radiometer and calculation method for convective available potential energy using the same</a> <b>[P]</b> . <span> 外国专利：  KR101892493B1 </span> <span> . 2018-08-29</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：对流可用势能的辐射计计算系统及对流可用势能的计算方法 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130403066782.html">method of намыва seas on the energy of waves and particles contained in the sea water of soil. way to absorb kinetic energy of the sea waves in the coastal seas.the pool гидроупорный hydraulic barrier for the dissipation of energy and the dissipation of sea waves (options).method of energy dissipation of sea waves through the impact on the hydraulic barrier device and energy dissipation of sea waves in the form of a hydraulic barrier гидроупорного pool for ga decision and диссипации harnessing the energy of ocean waves with high pass water volumes in unit time by the sea and at the same time low pass water in unit time back into the sea.device for дифференцирования speed waves on them) and to дифференцирования permits direct and reverse flow in the coastal seas (options)</a> <b>[P]</b> . <span> 外国专利：  RU2018137098A3 </span> <span> . 2019-09-05</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：海洋利用土壤中所含波和粒子的能量的方法。在沿海海域吸收海浪动能的方式。池гидроупорный液压屏障用于能量的消散和海浪的消散（选件）。以液压障碍гидроупорного池的形式进行海浪的能量消散，以便进行ga决策和диссипации充分利用海浪的能量，并在海上利用单位时间内高通水量，同时在单位时间内将低通水回输到海水中sea.device用于在其上进行дифференцирования速度波）和дифференцирования允许在沿海海域进行正向和反向流动（可选） </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130413000969.html">Strip apparatus and method for measuring position and time of gamma quantum reaction and method of using strip apparatus for measuring position and time of gamma quantum reaction in positron emission tomography</a> <b>[P]</b> . <span> 外国专利：  JP5824774B2 </span> <span> . 2015-12-02</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：用于在正电子发射断层摄影中测量γ量子反应的位置和时间的剥离设备和方法以及使用剥离设备测量γ量子反应的位置和时间的方法 </span> </p> </li> </ul> </div> </div> </div> <div class="theme cardcommon" style="overflow: 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A global potential energy surface and time‐dependent quantum wave packet calculation of Au?+?H 22 reaction

摘要

A global potential energy surface and time‐dependent quantum wave packet calculation of Au?+?H ₂2 reaction