<?xml version="1.0" encoding="ISO-8859-1"?><article xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance">
<front>
<journal-meta>
<journal-id>1870-249X</journal-id>
<journal-title><![CDATA[Journal of the Mexican Chemical Society]]></journal-title>
<abbrev-journal-title><![CDATA[J. Mex. Chem. Soc]]></abbrev-journal-title>
<issn>1870-249X</issn>
<publisher>
<publisher-name><![CDATA[Sociedad Química de México A.C.]]></publisher-name>
</publisher>
</journal-meta>
<article-meta>
<article-id>S1870-249X2022000100108</article-id>
<article-id pub-id-type="doi">10.29356/jmcs.v66i1.1628</article-id>
<title-group>
<article-title xml:lang="en"><![CDATA[Ab initio study of the mechanism of the reaction ClO + O &#10141; Cl + O2]]></article-title>
</title-group>
<contrib-group>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Naskar]]></surname>
<given-names><![CDATA[S.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Nandi]]></surname>
<given-names><![CDATA[G.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
<contrib contrib-type="author">
<name>
<surname><![CDATA[Ghosh]]></surname>
<given-names><![CDATA[T. K.]]></given-names>
</name>
<xref ref-type="aff" rid="Aff"/>
</contrib>
</contrib-group>
<aff id="Af1">
<institution><![CDATA[,Diamond Harbour Women&#8217;s University Department of Physics ]]></institution>
<addr-line><![CDATA[Sarisha ]]></addr-line>
<country>India</country>
</aff>
<pub-date pub-type="pub">
<day>00</day>
<month>03</month>
<year>2022</year>
</pub-date>
<pub-date pub-type="epub">
<day>00</day>
<month>03</month>
<year>2022</year>
</pub-date>
<volume>66</volume>
<numero>1</numero>
<fpage>108</fpage>
<lpage>119</lpage>
<copyright-statement/>
<copyright-year/>
<self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_arttext&amp;pid=S1870-249X2022000100108&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_abstract&amp;pid=S1870-249X2022000100108&amp;lng=en&amp;nrm=iso"></self-uri><self-uri xlink:href="http://www.scielo.org.mx/scielo.php?script=sci_pdf&amp;pid=S1870-249X2022000100108&amp;lng=en&amp;nrm=iso"></self-uri><abstract abstract-type="short" xml:lang="en"><p><![CDATA[Abstract Ab initio investigation on the reaction mechanism of ClO + O &#10141; Cl + O2 reaction has been performed using correlation consistent triple zeta basis set. The geometry and frequency of the reactants, products, minimum energy geometries and transition states are obtained using MP2 method and energetics are obtained at the QCISD(T)//MP2 level of theory. Primarily, a possible reaction mechanism is obtained on the basis on IRC calculations using MP2 level of theory. To obtain true picture of the reaction path, we performed IRC calculations using CASSCF method with a minimal basis set 6-31G**. Some new equilibrium geometries and transition states have been identified at the CASSCF level. Energetics are also obtained at the QCISD(T)//CASSCF method. Possible reaction paths have been discussed, which are new in literature. Heat of reaction is found to be consistent with the experimental data. Bond dissociation energies to various dissociation paths are also reported.]]></p></abstract>
<abstract abstract-type="short" xml:lang="es"><p><![CDATA[Resumen La investigación ab initio sobre el mecanismo de reacción de la reacción ClO + O &#10141; Cl + O2 se ha realizado utilizando un conjunto de correlación consistente triple-zeta. La geometría y frecuencia de los reactivos, productos, geometrías de energía mínima y estados de transición se obtienen mediante el método MP2 y las energéticas se obtienen al nivel teórico QCISD(T)//MP2. En primer lugar, se obtiene un posible mecanismo de reacción sobre la base de cálculos de IRC utilizando el nivel de teoría MP2. Para obtener una imagen real de la ruta de reacción, realizamos cálculos de IRC utilizando el método CASSCF con una base mínima establecida de 6-31G**. Se han identificado algunas geometrías de equilibrio y estados de transición nuevos a nivel CASSCF. Las energéticas también se obtienen en el método QCISD(T)//CASSCF. Se han discutido posibles vías de reacción, que son nuevas en la literatura. Se encuentra que el calor de reacción es consistente con los datos experimentales. También se informan las energías de disociación de enlaces a varios caminos de disociación.]]></p></abstract>
<kwd-group>
<kwd lng="en"><![CDATA[Electronic structure]]></kwd>
<kwd lng="en"><![CDATA[reaction mechanism]]></kwd>
<kwd lng="en"><![CDATA[ozone depleting reaction]]></kwd>
<kwd lng="es"><![CDATA[Estructura electrónica]]></kwd>
<kwd lng="es"><![CDATA[mecanismo de reacción]]></kwd>
<kwd lng="es"><![CDATA[agotamiento de la capa de ozono]]></kwd>
</kwd-group>
</article-meta>
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