Bond selective dissociation of the BrHBr transition state complex using linear chirp laser pulses

Garzón‐Ramírez Antonio J.; López José G.; Arango Carlos A.

摘要

Abstract >The control of chemical reaction pathways has been of great interest in chemistry. One way of controlling the course of a chemical reaction is through manipulation of its transition state. In this work, we suggest the possibility of bond selective dissociation of the collinear BrHBr transition state complex by the use of an infrared linear chirped laser pulse to drive vibrational states of the BrHBr. The initial vibrational state of the BrHBr is prepared as a linear combination of two quasi‐bound vibrational states of the Br?Br degree of freedom. We employ state of the art potential energy and dipole moment surfaces for the BrHBr to simulate the interaction of the initially prepared BrHBr with an optimized linear chirp laser pulse. The results of these quantum simulations show (i) that the bond selective dissociation depends on the initial preparation of the vibrational state of the BrHBr, (ii) the feasibility of manipulating the quasi‐bound vibrational states of a XHX type complex (X halogen atom) to enhance its rate of dissociation, and (iii) the possibility of controlling the branching ratio of the product channels (Br?+?HBr and BrH?+?Br) with a relatively broad range of values to choose. </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</标题> >化学反应途径的控制对化学感兴趣。控制化学反应过程的一种方法是通过操纵其过渡状态。在这项工作中，我们建议通过使用红外线性啁啾激光脉冲来驱动BRHBR的振动状态，建议通过使用红外线性啁啾激光脉冲来粘合联轴BRHBR过渡状态复合物的可能性。 BRHBR的初始振动状态被制备为BR的两种准响应振动状态的线性组合。我们采用最新的潜在能量和偶极力矩表面的状态，用于模拟最初制备的BRHBR与优化的线性啁啾激光脉冲的相互作用。这些量子模拟的结果表明（i）粘合选择性解离取决于BRHBR的振动状态的初始制备，（ii）操纵XHX型复合物的准染色振动状态的可行性（X卤素原子）为了提高其解离率，和（iii）控制产品通道的分支比（Br？+？HBr和BRH？+ΔBr）的可能性，具有相对广泛的值来选择。</ p> </摘要> </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24期</span><b style="margin: 0 2px;">|</b><span>共8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=Garzón‐Ramírez Antonio J.&option=202" target="_blank" rel="nofollow">Garzón‐Ramírez Antonio J.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=López José G.&option=202" target="_blank" rel="nofollow">López José G.;</a> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Arango Carlos A.&option=202" target="_blank" rel="nofollow">Arango Carlos A.;</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 QuímicaUniversidad del Valle A.A. 25360Cali Colombia;</p> <p>Departamento de QuímicaUniversidad del Valle A.A. 25360Cali Colombia;</p> <p>Department of Chemical SciencesUniversidad IcesiCali Colombia;</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=bond selective dissociation&option=203" rel="nofollow">bond selective dissociation;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=coherent control&option=203" rel="nofollow">coherent control;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=linear chirp laser&option=203" rel="nofollow">linear chirp laser;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=quasi‐bound vibrational states&option=203" rel="nofollow">quasi‐bound vibrational states;</a> <a style="color: #3E7FEB;" href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=transition state&option=203" rel="nofollow">transition state;</a> </p> <div class="translation"> 机译：债券选择性解离;相干控制;线性Chirp激光;准束缚振动状态;过渡状态; </div> </li> </ul> </div> </div> <div class="literature cardcommon"> <div class="similarity "> <h3 class="all_title" id="enpatent66">相似文献</h3> <div class="similaritytab clearfix"> <ul> <li class="active" >外文文献</li> <li >中文文献</li> <li >专利</li> </ul> </div> <div class="similarity_details"> <ul > <li> <div> <b>1. </b><a class="enjiyixqcontent" href="/journal-foreign-detail/0704019755938.html">Bond selective dissociation of the BrHBr transition state complex using linear chirp laser pulses</a> <b>[J]</b> . <span> <a href="/search.html?doctypes=4_5_6_1-0_4-0_1_2_3_7_9&sertext=Garzón‐Ramírez Antonio J.&option=202" 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