Accurate spectroscopic constants of the lowest three electronic states in halonitrenes with multireference configuration interaction

Shan Shimin; Yin Shuang; Lian Yi; Xu Haifeng; Yan Bing

摘要

Abstract > Internally contracted multireference configuration interaction (icMRCI) calculations of the ground state (X 3 Σ ? ), the first excited state (a 1 Δ) as well as the second excited state (b 1 Σ + ) have been performed for a series of halogenated nitrenes NXs (X?=?Cl, Br, and I). Accurate spectroscopic constants of these lowest three electronic states of each NX were obtained in this work using MRCI methods with aug‐cc‐pVXZ (X?=?T, Q, 5) basis sets and complete basis set (CBS) limit. In addition, various corrections, including the Davidson correction, scalar relativistic effect, core‐valence correlation, and spin‐orbit coupling effect, have been studied in calculating spectroscopic constants, especially for heavy‐atom nitrenes. Comparisons have been made with previous computational and experimental results where available. The icMRCI?+?Q calculations presented in this work provide a comprehensive series of results at a consistent high level of theory for all of the halogenated nitrenes. </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”> <标题类型=“main”>抽象</ title> >内部收缩的多射击配置交互（ICMRCI）地面的计算（x 3 </ sup>σ<sup >？</ sup>），第一激励状态（a 1 </ sup>δ）以及第二激发态（b 1 </ sup>σ + </ sup>已经针对一系列卤化了NITRENNENXS（x≤=ΔCl，br和i）进行。使用MRCI方法使用Aug-CC-PVXZ（X？=ΔT，Q，5）的MRCI方法获得每种NX的这些最低三种电子状态的精确光谱常数。基集和完整的基础集（CBS）限制。另外，已经研究了各种校正，包括Davidson校正，标量相同效应，核心价相关和旋转轨道耦合效果，在计算光谱常数中，特别是对于重型原子的Nitrenes。已经使用以前的计算和实验结果进行了比较。 ICMRCI？+？Q计算本工作中提出的计算提供了一系列综合系列结果，以适应所有卤化的达伦。 </ 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16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=Shan Shimin&option=202" target="_blank" rel="nofollow">Shan Shimin;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Yin Shuang&option=202" target="_blank" rel="nofollow">Yin Shuang;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Lian Yi&option=202" target="_blank" rel="nofollow">Lian Yi;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Xu Haifeng&option=202" target="_blank" rel="nofollow">Xu Haifeng;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Yan Bing&option=202" target="_blank" rel="nofollow">Yan Bing;</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>Jilin Provincial Key Laboratory of Applied Atomic and Molecular SpectroscopyInstitute of Atomic and Molecular Physics Jilin UniversityChangchun 130012 China;</p> <p>Jilin Provincial Key Laboratory of Applied Atomic and Molecular SpectroscopyInstitute of Atomic and Molecular Physics Jilin UniversityChangchun 130012 China;</p> <p>Jilin Provincial Key Laboratory of Applied Atomic and Molecular SpectroscopyInstitute of Atomic and Molecular Physics Jilin UniversityChangchun 130012 China;</p> <p>Jilin Provincial Key Laboratory of Applied Atomic and Molecular SpectroscopyInstitute of Atomic and Molecular Physics Jilin UniversityChangchun 130012 China;</p> <p>Jilin Provincial Key Laboratory of Applied Atomic and Molecular SpectroscopyInstitute of Atomic and Molecular Physics Jilin UniversityChangchun 130012 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=core‐valence correlation&option=203" rel="nofollow">core‐valence correlation;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=icMRCI+Q&option=203" rel="nofollow">icMRCI+Q;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=nitrenes&option=203" rel="nofollow">nitrenes;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=scalar relativistic effect&option=203" rel="nofollow">scalar relativistic effect;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=spectroscopic constants&option=203" rel="nofollow">spectroscopic constants;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=spin‐orbit coupling effect&option=203" rel="nofollow">spin‐orbit coupling effect;</a> </p> <div class="translation"> 机译：核心价相关;ICMRCI + Q;Nitrenes;标量相对论效果;光谱常数;旋转轨道耦合效果; 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