Bound anionic states of DNA and RNA nucleobases: An EOM‐CCSD investigation

机译：DNA和RNA核酸酶的结合阴离子状态：EOM-CCSD调查

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Abstract > In this article, we have studied the bound anionic states of DNA and RNA nucleobases using the newly developed bt ‐PNO‐EOM‐CCSD method and extended basis sets. All of the five nucleobases have a single bound anionic state, which is dipole bound in nature. The electron affinity corresponding to the dipole‐bound state is found to be extremely sensitive to the used basis set, and a proper agreement with the available experimental data requires a large basis set with a sufficient number of diffuse functions. Electron correlation plays a major role in stabilizing the bound anionic states of nucleobases. No valence‐bound anionic states are observed for any of the nucleobases. </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”> <title类型=“main”>抽象</ title> >在本文中，我们研究了新近的DNA和RNA核酶的结合阴离子状态开发了 BT </ i> -pno-eom-ccsd方法和扩展基集。所有五种核碱基的所有核碱基都具有单一结合的阴离子状态，这是本质上的偶极子。发现对应于偶极绑定状态的电子亲和力对使用的基础集非常敏感，与可用实验数据的适当协议需要具有足够数量的漫射功能的大基础集。电子相关在稳定核碱基的结合阴离子状态方面发挥着重要作用。对于任何核碱基，不观察到无价阴离子状态。 </ 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9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=Tripathi Divya&option=202" target="_blank" rel="nofollow">Tripathi Divya;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Dutta Achintya Kumar&option=202" target="_blank" rel="nofollow">Dutta Achintya Kumar;</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 ChemistryIndian Institute of Technology BombayPowai Mumbai India;</p> <p>Department of ChemistryIndian Institute of Technology BombayPowai Mumbai India;</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=Anions&option=203" rel="nofollow">Anions;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=EA‐EOM‐CCSD&option=203" rel="nofollow">EA‐EOM‐CCSD;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=PNO&option=203" rel="nofollow">PNO;</a> </p> <div class="translation"> 机译：阴离子;EOM-CCSD;PNO; 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