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首页> 外文期刊>International Journal of Quantum Chemistry >Electron‐density delocalization in many‐electron atoms confined by penetrable walls: A HH artree– FF ock study
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Electron‐density delocalization in many‐electron atoms confined by penetrable walls: A HH artree– FF ock study

机译：许多电子原子中的电子密度删除孔化通过可渗透壁限制：A H H ARTREE- F F OCK研究

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Abstract > The electronic structure of several many‐electron atoms, confined within a penetrable spherical box, was studied using the Hartree–Fock (HF) method, coupling the Roothaan's approach with a new basis set to solve the corresponding one‐electron equations. The resulting HF wave‐function was employed to evaluate the Shannon entropy, <mat:math display="inline" altimg="urn:x-wiley:00207608:media:qua25571:qua25571-math-0001" wiley:location="equation/qua25571-math-0001.png"> <mat:mrow> <mat:msub> <mat:mi>S</mat:mi> <mat:mi mathvariant="normal">ρ</mat:mi> </mat:msub> </mat:mrow> </mat:math> , in configuration space. Confinements imposed by impenetrable walls induce decrements on <mat:math display="inline" altimg="urn:x-wiley:00207608:media:qua25571:qua25571-math-0002" wiley:location="equation/qua25571-math-0002.png"> <mat:mrow> <mat:msub> <mat:mi>S</mat:mi> <mat:mi mathvariant="normal">ρ</mat:mi> </mat:msub> </mat:mrow> </mat:math> when the confinement radius, R <sub>c</sub> , is reduced and the electron‐density is localized. For confinements commanded by penetrable walls, <mat:math display="inline" altimg="urn:x-wiley:00207608:media:qua25571:qua25571-math-0003" wiley:location="equation/qua25571-math-0003.png"> <mat:mrow> <mat:msub> <mat:mi>S</mat:mi> <mat:mi mathvariant="normal">ρ</mat:mi> </mat:msub> </mat:mrow> </mat:math> exhibits an entirely different behavior, because when an atom starts to be confined, <mat:math display="inline" altimg="urn:x-wiley:00207608:media:qua25571:qua25571-math-0004" </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</ title> >使用Hartree-Fock（HF）研究了几个许多许多电子原子的电子结构，局限于透光球形箱内）方法，用新的基础设置耦合roothaan的方法来解决相应的单电子方程。由此产生的HF波函数用于评估Shannon熵，<mat：数学显示=“内联”Altimg =“URN：X-Wiley：00207608：媒体：Qua25571：Qua25571-Math-0001”Wiley：Location =“等式/ squa25571-math-0001.png“> <mat：mrow> <mat：msub> <mat：mi> s </ mat：mi> <mat：mi mathvariant =”正常“>ρ</ mat：mi> < / mat：msub> </ mat：mrow> </ mat：math>，在配置空间中。难以穿越墙壁施加的约束诱导<mat：数学显示=“内联”Altimg =“URN：X-Wiley：00207608：媒体：Qua25571：Qua25571-Math-0002”Wiley：Location =“等式/ Qua25571-Math-0002 .png“> <mat：mrow> <may：msub> <mat：mi> s </ mat：mi> <mat：mi mathvariant =”正常“>ρ</ mat：mi> </ mat：msub> < / MAT：MROW> </ MAT：数学>当限制半径， R <sub> c </ sub> </ i>减小并且电子密度是局部的。对于被渗透墙命令的限制，<mat：数学显示=“内联”Altimg =“URN：X-Wiley：00207608：媒体：Qua25571：Qua25571-Math-0003”Wiley：Location =“等式/ Qua25571-Math-0003。 PNG“> <MAT：MROW> <MAT：MSUB> <MAT：MI> S </ MAT：MI> <MAT：MI Mathvariant =”Normal“>ρ</ MAT：MI> </ MAT：MSUB> </ MAT：</ MAT：MATH>展现出完全不同的行为，因为当ATOM开始被限制时，<MAT：MATH DISPLAY =“内联”Altimg =“URN：X-Wiley：00207608：媒体：QUA25571：QUA25571：QUA25571 -math-0004“ </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13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=Rodriguez‐Bautista Mariano&option=202" target="_blank" rel="nofollow">Rodriguez‐Bautista Mariano;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Vargas Rubicelia&option=202" target="_blank" rel="nofollow">Vargas Rubicelia;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Aquino Norberto&option=202" target="_blank" rel="nofollow">Aquino Norberto;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Garza Jorge&option=202" target="_blank" rel="nofollow">Garza Jorge;</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>Departamento de Química División de Ciencias Básicas e IngenieríasUniversidad Autónoma Metropolitana‐Iztapalapa San Rafael Atlixco 186 Col. Vicentina Iztapalapa C. P. 09340México City México;</p> <p>Departamento de Química División de Ciencias Básicas e IngenieríasUniversidad Autónoma Metropolitana‐Iztapalapa San Rafael Atlixco 186 Col. Vicentina Iztapalapa C. P. 09340México City México;</p> <p>Departamento de Física División de Ciencias Básicas e IngenieríasUniversidad Autónoma Metropolitana‐Iztapalapa San Rafael Atlixco 186 Col. Vicentina Iztapalapa C. P. 09340México City México;</p> <p>Departamento de Química División de Ciencias Básicas e IngenieríasUniversidad Autónoma Metropolitana‐Iztapalapa San Rafael Atlixco 186 Col. Vicentina Iztapalapa C. P. 09340México City México;</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=confined atoms&option=203" rel="nofollow">confined atoms;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=correct asymptotic behavior&option=203" rel="nofollow">correct asymptotic behavior;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Hartree–Fock&option=203" rel="nofollow">Hartree–Fock;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Shannon entropy&option=203" rel="nofollow">Shannon entropy;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=wave‐function&option=203" rel="nofollow">wave‐function;</a> </p> <div class="translation"> 机译：密闭原子;正确的渐近行为;Hartree-fock;香农熵;波浪功能; 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NEPP Program Task 13-294: MSFC/GSFC Joint Hermeticity Instrument Correlation Study of TO-5, TO-18, and UB Style Packages</a> <b>[R] </b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=McManus, P&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">McManus, P,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext= Pressnell, K&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> Pressnell, K,</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext= Panashchenko, L&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> Panashchenko, L </a> <span>2013</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：美国宇航局电子零件和包装（NEpp）气密性任务。 NEpp计划任务13-294：TO-5，TO-18和UB型封装的msFC / GsFC联合气密性仪器相关性研究</span> </p> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/academic-journal-cn_detail_thesis/0201293376320.html">HFC32/HFC143a/HFC134a在空调/直接式蓄冷空调循环中替代HCFC22的研究</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=王怀信&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 王怀信</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=孙军英&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,孙军英</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=付里&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,付里</a> <span> <a href="/journal-cn-57116/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 工程热物理学报 </a> </span> <span> . 2000</span><span>,第2期</span> </span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/academic-journal-cn_refrigeration-air-conditioning_thesis/0201286230969.html">非共沸混合工质HFC-32/HFC-125/HFC-134a在家用空调器中替代HCFC-22的实验研究</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=刘晓斌&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 刘晓斌</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=蒋能照&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,蒋能照</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=吴兆琳&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,吴兆琳</a> <span> <a href="/journal-cn-7719/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 制冷与空调（北京） </a> </span> <span> . 1996</span><span>,第001期</span> </span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/academic-journal-cn_journal-refrigeration_thesis/0201214049911.html">冰箱替代工质HFC152a和HFC152a/HCFC22的压缩机性能试验研究</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=刘志刚&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 刘志刚</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=阴建民&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,阴建民</a> <span> <a href="/journal-cn-7716/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 制冷学报 </a> </span> <span> . 1992</span><span>,第001期</span> </span> </div> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/academic-journal-cn_energy-environment_thesis/0201228818886.html">制冷工质CFCs、HCFC的限制使用及其对策</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=郑晓斌&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 郑晓斌</a> <span> <a href="/journal-cn-8402/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 能源与环境 </a> </span> <span> . 2004</span><span>,第001期</span> </span> </div> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/academic-journal-cn_journal-liaoning-normal-university-natural-science-edition_thesis/0201250093208.html">关于HF，F2，FCl，FBr的分子形貌轮廓以及边界电子密度的研究</a> <b>[J]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=杨忠志&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 杨忠志</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=袁满&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor">,袁满</a> <span> <a href="/journal-cn-4664/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 辽宁师范大学学报（自然科学版） </a> </span> <span> . 2014</span><span>,第004期</span> </span> </div> </li> <li> <div> <b>6. </b><a class="enjiyixqcontent" href="/academic-conference-cn_meeting-12064_thesis/02022541097.html">限制和减少HFCs的全球协议不会影响HCFCs逐步被淘汰的展望</a> <b>[C]</b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Mack McFarland&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . Mack McFarland</a> <span> <a href="/conference-cn-12064/" target="_blank" rel="nofollow" class="tuijian_authcolor"> . 第五届中国制冷空调行业信息大会暨推进HCFCs加速淘汰国际论坛 </a> <span> <span> . 2010</span> </span> </div> </li> <li> <div> <b>7. </b><a class="enjiyixqcontent" href="/academic-degree-domestic_mphd_thesis/02031651840.html">CFCl、CFCl和CFCl分子外价轨道电子动量谱的研究</a> <b>[A] </b> <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=尹晓峰&option=202" target="_blank" rel="nofollow" class="tuijian_auth tuijian_authcolor"> . 尹晓峰</a> <span> . 2003</span> </span> </div> </li> </ul> <ul style="display: none;"> <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/patent-detail/06120204115885.html">一种NFC电子锁读卡器以及NFC电子锁系统</a> <b>[P]</b> . <span> 中国专利： CN204117216U </span> <span> . 2015-01-21</span> </div> </li> <li> <div> <b>2. </b><a class="enjiyixqcontent" href="/patent-detail/06120102535312.html">一种NFC电子锁的实现方法、系统及NFC电子锁读卡器</a> <b>[P]</b> . <span> 中国专利： CN103778705A </span> <span> . 2014-05-07</span> </div> </li> <li> <div> <b>3. </b><a class="enjiyixqcontent" href="/patent-detail/06130415182869.html">"process for separating a mixture comprising hf and hfc-1234ze, process for separating an e-hfc-1234ze from a mixture including hydrogen fluoride and said e-hfc-1234ze, process for separating" of hydrogen fluoride from a mixture containing hydrogen fluoride and e-hfc-1234ze, process for purifying an e-hfc-1234ze from a mixture of e-hfc-1234ze and hf, process for purifying hf from a mixture comprising e-hfc-1234ze and hf, process for separating e-hfc-1234ze from a mixture of e-hfc-1234ze, hf and at least one of hfc-245fa or hfc-245eb and process for hfc-1234yf separation from hfc-1234ze "</a> <b>[P]</b> . <span> 外国专利： <!-- --> BRPI0906015A2 </span> <span> . 2015-06-30</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：从包含氟化氢的混合物中分离氟化氢的“分离包含hf和hfc-1234ze的混合物的方法，从包含氟化氢和所述e-hfc-1234ze的混合物中分离e-hfc-1234ze的过程，分离方法”。 e-hfc-1234ze，从e-hfc-1234ze和hf的混合物中纯化e-hfc-1234ze的方法，从包含e-hfc-1234ze和hf的混合物中纯化hf的方法，分离e-hfc-从e-hfc-1234ze，hf和hfc-245fa或hfc-245eb中至少一种的混合物中提取1234ze，以及从hfc-1234ze中分离hfc-1234yf的方法 </span> </p> </li> <li> <div> <b>4. </b><a class="enjiyixqcontent" href="/patent-detail/06130415182870.html">Separation process of a mixture comprising HF and HFC - 1234yf, separation process of HFC - 1234yf a mixture comprising hydrogen fluoride and the mentioned this 1234yf, separation process of hydrogen fluoride in a mixture comprising hydrogen fluoride and HF. C - 1234yf, purification process of HFC - 1234yf from a mixture comprising HFCS - 1234yf and HF.Purification process of HF from a mixture comprising an HFC - 1234yf and HF, separation of a mixture of HFC - 1234yf HFC - 1234yf, HF and at least one of HFC - 245cb or HFCS - 245eb and separation process of a mixture comprising HF HFC - 1234yf, HF and at least u M of HFC - 245cb or HFCS - 245eb</a> <b>[P]</b> . <span> 外国专利： <!-- --> BRPI0906014A2 </span> <span> . 2015-06-30</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：包含HF和HFC的混合物的分离过程-1234yf，HFC-1234yf的分离过程，包含氟化氢和上述的1234yf的混合物，包含氟化氢和HF的混合物中的氟化氢的分离过程。 C-1234yf，从包含HFCS-1234yf和HF的混合物中纯化HFC-1234yf的过程。从HFC-1234yf和HF的混合物中纯化HF，分离HFC-1234yf的混合物HFC-1234yf，HF和HFC-245cb或HFCS-245eb中的至少一种以及包含HF HFC-1234yf，HF和至少1 M的HFC-245cb或HFCS-245eb的混合物的分离方法 </span> </p> </li> <li> <div> <b>5. </b><a class="enjiyixqcontent" href="/patent-detail/06130446818066.html">n - acetyl - (l) - (4) - tsu00fcanofenu00fcu00fclalaniini ac - (l) - (4 - ((cn) phe - oh and n - acetyl - (l) - p - amidinofenu00fcu00fclalaniintsu00fckloheksu00fcu00fclglu00fctsiin - beta - (3) - n - metu00fcu00fclpu00fcridiinium) alanine ac - (l) - paph - chg - palme (3) - nh2 valmistamismeetod</a> <b>[P]</b> . <span> 外国专利： <!-- --> EE03698B1 </span> <span> . 2002-04-15</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：n-乙酰-（l）-（4）-ts u00fcanofen u00fc u00fclalaniini ac-（l）-（4-（（cn）phe-oh和n-乙酰-（l）-p-amidinofen u00fc u00fclalaniints u00fckloheks u00fc u00fclgl u00fctsiin-beta-（3）-n-met u00fc u00fclp u00fcridiinium）丙氨酸ac-（l）-paph-chg-palme（3）-nh2 valmistamism </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> 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