<?xml version="1.0" encoding="utf-8"?>
<TEI xmlns="http://www.tei-c.org/ns/1.0" xmlns:xsi="http://www.w3.org/2001/XMLSchema-instance" xmlns:hal="http://hal.archives-ouvertes.fr/" xmlns:gml="http://www.opengis.net/gml/3.3/" xmlns:gmlce="http://www.opengis.net/gml/3.3/ce" version="1.1" xsi:schemaLocation="http://www.tei-c.org/ns/1.0 http://api.archives-ouvertes.fr/documents/aofr-sword.xsd">
  <teiHeader>
    <fileDesc>
      <titleStmt>
        <title>HAL TEI export of hal-01219471</title>
      </titleStmt>
      <publicationStmt>
        <distributor>CCSD</distributor>
        <availability status="restricted">
          <licence target="https://creativecommons.org/publicdomain/zero/1.0/">CC0 1.0 - Universal</licence>
        </availability>
        <date when="2026-05-03T07:31:33+02:00"/>
      </publicationStmt>
      <sourceDesc>
        <p part="N">HAL API Platform</p>
      </sourceDesc>
    </fileDesc>
  </teiHeader>
  <text>
    <body>
      <listBibl>
        <biblFull>
          <titleStmt>
            <title xml:lang="en">Unimolecular Fragmentation Induced By Low Energy Collision: Statistically Or Dynamically Driven?</title>
            <author role="aut">
              <persName>
                <forename type="first">Martin-Somer</forename>
                <surname>Ana</surname>
              </persName>
              <email type="md5">0efaf9f38b85185b97be98091162df7e</email>
              <email type="domain">univ-evry.fr</email>
              <idno type="idhal" notation="numeric">1352510</idno>
              <idno type="halauthorid" notation="string">867201-1352510</idno>
              <idno type="IDREF">https://www.idref.fr/199495823</idno>
              <idno type="VIAF">https://viaf.org/viaf/97148933483354300611</idno>
              <affiliation ref="#struct-13855"/>
              <affiliation ref="#struct-1061631"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Manuel</forename>
                <surname>Yanez</surname>
              </persName>
              <idno type="halauthorid">581588-0</idno>
              <affiliation ref="#struct-13855"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Marie-Pierre</forename>
                <surname>Gaigeot</surname>
              </persName>
              <email type="md5">b48dd2a28b736697b8544926788bd0d2</email>
              <email type="domain">univ-evry.fr</email>
              <idno type="idhal" notation="string">marie-pierre-gaigeot</idno>
              <idno type="idhal" notation="numeric">175657</idno>
              <idno type="halauthorid" notation="string">8297-175657</idno>
              <idno type="ORCID">https://orcid.org/0000-0002-3409-5824</idno>
              <idno type="IDREF">https://www.idref.fr/156447878</idno>
              <idno type="VIAF">https://viaf.org/viaf/296094770</idno>
              <affiliation ref="#struct-1061631"/>
            </author>
            <author role="aut">
              <persName>
                <forename type="first">Riccardo</forename>
                <surname>Spezia</surname>
              </persName>
              <email type="md5">20d15a149fabb8f0fdb8895593bfb50b</email>
              <email type="domain">sorbonne-universite.fr</email>
              <idno type="idhal" notation="string">riccardo-spezia</idno>
              <idno type="idhal" notation="numeric">666</idno>
              <idno type="halauthorid" notation="string">4956-666</idno>
              <idno type="ORCID">https://orcid.org/0000-0001-5160-489X</idno>
              <idno type="IDREF">https://www.idref.fr/172647053</idno>
              <idno type="VIAF">https://viaf.org/viaf/313561892</idno>
              <idno type="ISNI">http://isni.org/isni/0000000445736679</idno>
              <affiliation ref="#struct-1061631"/>
            </author>
            <editor role="depositor">
              <persName>
                <forename>Riccardo</forename>
                <surname>Spezia</surname>
              </persName>
              <email type="md5">20d15a149fabb8f0fdb8895593bfb50b</email>
              <email type="domain">sorbonne-universite.fr</email>
            </editor>
          </titleStmt>
          <editionStmt>
            <edition n="v1" type="current">
              <date type="whenSubmitted">2015-10-22 17:36:22</date>
              <date type="whenModified">2025-04-17 09:48:14</date>
              <date type="whenReleased">2015-10-22 17:36:22</date>
              <date type="whenProduced">2014-10-21</date>
            </edition>
            <respStmt>
              <resp>contributor</resp>
              <name key="117328">
                <persName>
                  <forename>Riccardo</forename>
                  <surname>Spezia</surname>
                </persName>
                <email type="md5">20d15a149fabb8f0fdb8895593bfb50b</email>
                <email type="domain">sorbonne-universite.fr</email>
              </name>
            </respStmt>
          </editionStmt>
          <publicationStmt>
            <distributor>CCSD</distributor>
            <idno type="halId">hal-01219471</idno>
            <idno type="halUri">https://hal.science/hal-01219471</idno>
            <idno type="halBibtex">ana:hal-01219471</idno>
            <idno type="halRefHtml">&lt;i&gt;Journal of Physical Chemistry A&lt;/i&gt;, 2014, 118 (46), pp.10882-10893. &lt;a target="_blank" href="https://dx.doi.org/10.1021/JP5076059"&gt;&amp;#x27E8;10.1021/JP5076059&amp;#x27E9;&lt;/a&gt;</idno>
            <idno type="halRef">Journal of Physical Chemistry A, 2014, 118 (46), pp.10882-10893. &amp;#x27E8;10.1021/JP5076059&amp;#x27E9;</idno>
            <availability status="restricted"/>
          </publicationStmt>
          <seriesStmt>
            <idno type="stamp" n="CEA">CEA - Commissariat à l'énergie atomique</idno>
            <idno type="stamp" n="CNRS">CNRS - Centre national de la recherche scientifique</idno>
            <idno type="stamp" n="UNIV-CERGY">Université de Cergy Pontoise</idno>
            <idno type="stamp" n="UNIV-EVRY">Université d'Evry-Val d'Essonne</idno>
            <idno type="stamp" n="INC-CNRS">Institut de Chimie du CNRS</idno>
            <idno type="stamp" n="LAMBE" corresp="UNIV-CERGY">Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement</idno>
            <idno type="stamp" n="TEST2-HALCNRS">TEST2-HALCNRS</idno>
          </seriesStmt>
          <notesStmt>
            <note type="audience" n="2">International</note>
            <note type="popular" n="0">No</note>
            <note type="peer" n="1">Yes</note>
          </notesStmt>
          <sourceDesc>
            <biblStruct>
              <analytic>
                <title xml:lang="en">Unimolecular Fragmentation Induced By Low Energy Collision: Statistically Or Dynamically Driven?</title>
                <author role="aut">
                  <persName>
                    <forename type="first">Martin-Somer</forename>
                    <surname>Ana</surname>
                  </persName>
                  <email type="md5">0efaf9f38b85185b97be98091162df7e</email>
                  <email type="domain">univ-evry.fr</email>
                  <idno type="idhal" notation="numeric">1352510</idno>
                  <idno type="halauthorid" notation="string">867201-1352510</idno>
                  <idno type="IDREF">https://www.idref.fr/199495823</idno>
                  <idno type="VIAF">https://viaf.org/viaf/97148933483354300611</idno>
                  <affiliation ref="#struct-13855"/>
                  <affiliation ref="#struct-1061631"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Manuel</forename>
                    <surname>Yanez</surname>
                  </persName>
                  <idno type="halauthorid">581588-0</idno>
                  <affiliation ref="#struct-13855"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Marie-Pierre</forename>
                    <surname>Gaigeot</surname>
                  </persName>
                  <email type="md5">b48dd2a28b736697b8544926788bd0d2</email>
                  <email type="domain">univ-evry.fr</email>
                  <idno type="idhal" notation="string">marie-pierre-gaigeot</idno>
                  <idno type="idhal" notation="numeric">175657</idno>
                  <idno type="halauthorid" notation="string">8297-175657</idno>
                  <idno type="ORCID">https://orcid.org/0000-0002-3409-5824</idno>
                  <idno type="IDREF">https://www.idref.fr/156447878</idno>
                  <idno type="VIAF">https://viaf.org/viaf/296094770</idno>
                  <affiliation ref="#struct-1061631"/>
                </author>
                <author role="aut">
                  <persName>
                    <forename type="first">Riccardo</forename>
                    <surname>Spezia</surname>
                  </persName>
                  <email type="md5">20d15a149fabb8f0fdb8895593bfb50b</email>
                  <email type="domain">sorbonne-universite.fr</email>
                  <idno type="idhal" notation="string">riccardo-spezia</idno>
                  <idno type="idhal" notation="numeric">666</idno>
                  <idno type="halauthorid" notation="string">4956-666</idno>
                  <idno type="ORCID">https://orcid.org/0000-0001-5160-489X</idno>
                  <idno type="IDREF">https://www.idref.fr/172647053</idno>
                  <idno type="VIAF">https://viaf.org/viaf/313561892</idno>
                  <idno type="ISNI">http://isni.org/isni/0000000445736679</idno>
                  <affiliation ref="#struct-1061631"/>
                </author>
              </analytic>
              <monogr>
                <idno type="halJournalId" status="VALID">6357</idno>
                <idno type="issn">1089-5639</idno>
                <idno type="eissn">1520-5215</idno>
                <title level="j">Journal of Physical Chemistry A</title>
                <imprint>
                  <publisher>American Chemical Society</publisher>
                  <biblScope unit="volume">118</biblScope>
                  <biblScope unit="issue">46</biblScope>
                  <biblScope unit="pp">10882-10893</biblScope>
                  <date type="datePub">2014-10-21</date>
                </imprint>
              </monogr>
              <idno type="doi">10.1021/JP5076059</idno>
            </biblStruct>
          </sourceDesc>
          <profileDesc>
            <langUsage>
              <language ident="en">English</language>
            </langUsage>
            <textClass>
              <keywords scheme="author">
                <term xml:lang="en">chemistry</term>
                <term xml:lang="en">Strontium</term>
                <term xml:lang="en">Organometallic Compounds</term>
                <term xml:lang="en">Molecular Dynamics Simulation</term>
                <term xml:lang="en">Statistical</term>
                <term xml:lang="en">Models</term>
                <term xml:lang="en">Formamides</term>
                <term xml:lang="en">statistical model</term>
                <term xml:lang="en">molecular dynamics</term>
                <term xml:lang="en">Statistical theory</term>
                <term xml:lang="en">Collision induced dissociation</term>
                <term xml:lang="en">Collision mechanisms</term>
                <term xml:lang="en">Low energy collisions</term>
                <term xml:lang="en">Experimental spectra</term>
                <term xml:lang="en">Rate constants</term>
                <term xml:lang="en">Amides</term>
                <term xml:lang="en">Dynamics</term>
                <term xml:lang="en">Electric power distribution</term>
                <term xml:lang="en">Chemical dynamics</term>
                <term xml:lang="en">Rotational energy distribution</term>
                <term xml:lang="en">Multi-scale approaches</term>
                <term xml:lang="en">calcium</term>
                <term xml:lang="en">formamide</term>
                <term xml:lang="en">formamide derivative</term>
                <term xml:lang="en">organometallic compound</term>
              </keywords>
              <classCode scheme="halDomain" n="phys.phys.phys-chem-ph">Physics [physics]/Physics [physics]/Chemical Physics [physics.chem-ph]</classCode>
              <classCode scheme="halTypology" n="ART">Journal articles</classCode>
              <classCode scheme="halOldTypology" n="ART">Journal articles</classCode>
              <classCode scheme="halTreeTypology" n="ART">Journal articles</classCode>
            </textClass>
            <abstract xml:lang="en">
              <p>By combining chemical dynamics simulations and RRKM statistical theory we have characterized collision induced dissociation (CID) mechanisms of [M(formamide)]2+ ions (M = Ca, Sr) at different timescales, from few femtoseconds to microseconds. Chemical dynamics simulations account for the short-time and dynamically driven reactivity, such as impulsive collision mechanism for formamide neutral loss. From the simulations, we also got the amounts of energy transferred during the collision and, especially important, the vibrational and rotational energy distributions of the ions that did not react during the simulation time length of 2.5 ps. These internal energy distributions were in turn used in combination with RRKM theory to estimate the rate constants of the possible reactive pathways. Hence, we performed a statistical analysis of the CID dynamics accounting for the long-time and statistical reactivity (i.e., through an IVR mechanism). This multiscale approach allowed us to account for all the products observed in the CID experimental spectra of [Ca(formamide)]2+ and [Sr(formamide)]2+ doubly charged cations, as well as the differences between them.</p>
            </abstract>
          </profileDesc>
        </biblFull>
      </listBibl>
    </body>
    <back>
      <listOrg type="structures">
        <org type="laboratory" xml:id="struct-13855" status="INCOMING">
          <orgName>Departemento de Química C-9</orgName>
          <desc>
            <address>
              <addrLine>Cantoblanco E-28049</addrLine>
              <country key="ES"/>
            </address>
          </desc>
          <listRelation>
            <relation active="#struct-110760" type="direct"/>
          </listRelation>
        </org>
        <org type="laboratory" xml:id="struct-1061631" status="OLD">
          <idno type="ISNI">0000000403687602</idno>
          <idno type="RNSR">201019014D</idno>
          <idno type="ROR">https://ror.org/00wwxk695</idno>
          <orgName>Laboratoire Analyse et Modélisation pour la Biologie et l'Environnement</orgName>
          <orgName type="acronym">LAMBE</orgName>
          <date type="start">2010-01-01</date>
          <date type="end">2016-12-31</date>
          <desc>
            <address>
              <addrLine>Bât. Mapertuis 1° étage bd François Mitterrand 91025 EVRY CEDEX</addrLine>
              <country key="FR"/>
            </address>
          </desc>
          <listRelation>
            <relation active="#struct-300016" type="direct"/>
            <relation active="#struct-300305" type="direct"/>
            <relation active="#struct-531928" type="indirect"/>
            <relation active="#struct-300306" type="direct"/>
            <relation active="#struct-341038" type="direct"/>
            <relation name="UMR8587" active="#struct-441569" type="direct"/>
          </listRelation>
        </org>
        <org type="institution" xml:id="struct-110760" status="VALID">
          <idno type="ROR">https://ror.org/01cby8j38</idno>
          <orgName>Universidad Autónoma de Madrid</orgName>
          <orgName type="acronym">UAM</orgName>
          <date type="start">1968-01-01</date>
          <desc>
            <address>
              <addrLine>Ciudad Universitaria de Cantoblanco · 28049 Madrid</addrLine>
              <country key="ES"/>
            </address>
            <ref type="url">http://www.uam.es/</ref>
          </desc>
        </org>
        <org type="institution" xml:id="struct-300016" status="VALID">
          <idno type="IdRef">026372061</idno>
          <idno type="ISNI">0000000122998025</idno>
          <idno type="ROR">https://ror.org/00jjx8s55</idno>
          <idno type="Wikidata">Q868550</idno>
          <orgName>Commissariat à l'énergie atomique et aux énergies alternatives</orgName>
          <orgName type="acronym">CEA</orgName>
          <desc>
            <address>
              <addrLine>Centre de SaclayCentre de GrenobleCentre de Cadaracheetc</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.cea.fr/</ref>
          </desc>
        </org>
        <org type="institution" xml:id="struct-300305" status="OLD">
          <idno type="IdRef">03463486X</idno>
          <idno type="ROR">https://ror.org/03vs46t66</idno>
          <orgName>Université de Cergy Pontoise</orgName>
          <orgName type="acronym">UCP</orgName>
          <date type="start">1991-07-22</date>
          <date type="end">2019-10-29</date>
          <desc>
            <address>
              <addrLine>33 Boulevard du Port, 95011 Cergy-Pontoise Cedex</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">https://www.u-cergy.fr/</ref>
          </desc>
          <listRelation>
            <relation active="#struct-531928" type="direct"/>
          </listRelation>
        </org>
        <org type="regroupinstitution" xml:id="struct-531928" status="OLD">
          <idno type="IdRef">203111508</idno>
          <idno type="ROR">https://ror.org/0033vhx30</idno>
          <orgName>Université Paris-Seine</orgName>
          <date type="start">2015-02-13</date>
          <date type="end">2019-10-29</date>
          <desc>
            <address>
              <addrLine>3 avenue Bernard Hirsch, CS 50105, 95021 Cergy-Pontoise</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.universiteparisseine.fr/</ref>
          </desc>
        </org>
        <org type="institution" xml:id="struct-300306" status="VALID">
          <idno type="IdRef">030820529</idno>
          <idno type="ISNI">0000000121805818</idno>
          <idno type="ROR">https://ror.org/00e96v939</idno>
          <idno type="Wikidata">Q1531014</idno>
          <orgName>Université d'Évry-Val-d'Essonne</orgName>
          <orgName type="acronym">UEVE</orgName>
          <date type="start">1991-07-22</date>
          <desc>
            <address>
              <addrLine>Boulevard François Mitterrand 91025 Evry Cedex</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.univ-evry.fr</ref>
          </desc>
        </org>
        <org type="institution" xml:id="struct-341038" status="VALID">
          <idno type="IdRef">232435103</idno>
          <idno type="ISNI">000000010626358X</idno>
          <idno type="ROR">https://ror.org/02cte4b68</idno>
          <orgName>Institut de Chimie - CNRS Chimie</orgName>
          <orgName type="acronym">INC-CNRS</orgName>
          <date type="start">2009-10-01</date>
          <desc>
            <address>
              <addrLine>CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE3 rue Michel-Ange75794 PARIS CEDEX 16 - France</addrLine>
              <country key="FR"/>
            </address>
            <ref type="url">http://www.cnrs.fr/inc</ref>
          </desc>
        </org>
        <org type="regroupinstitution" xml:id="struct-441569" status="VALID">
          <idno type="IdRef">02636817X</idno>
          <idno type="ISNI">0000000122597504</idno>
          <idno type="ROR">https://ror.org/02feahw73</idno>
          <orgName>Centre National de la Recherche Scientifique</orgName>
          <orgName type="acronym">CNRS</orgName>
          <date type="start">1939-10-19</date>
          <desc>
            <address>
              <country key="FR"/>
            </address>
            <ref type="url">https://www.cnrs.fr/</ref>
          </desc>
        </org>
      </listOrg>
    </back>
  </text>
</TEI>