AustralieFrV1, PascalFrancis, Curation, bibRecord, 004329

The O(1D) + H2 (X1Σ+, v,j) → OH(X2Π, v',j') + H(2S) reaction at low collision energy: when a simple statistical description of the dynamics works

Identifieur interne : 004329 ( PascalFrancis/Curation ); précédent : 004328; suivant : 004330

The O(1D) + H2 (X1Σ+, v,j) → OH(X2Π, v',j') + H(2S) reaction at low collision energy: when a simple statistical description of the dynamics works

Auteurs : A. Rivero-Santamaria [France, Cuba] ; M. L. Gonzalez-Martinez [Royaume-Uni] ; T. Gonzalez-Lezana [Espagne] ; J. Rubayo-Soneira [Cuba] ; L. Bonnet [France] ; P. Larregaray [France]

Source :

PCCP. Physical chemistry chemical physics : (Print) [ 1463-9076 ] ; 2011.

RBID : Pascal:11-0290988

Descripteurs français

Pascal (Inist)
- Energie collision, Dynamique, Réaction chimique, Constante vitesse, Basse température, Température ambiante, Paquet onde, Calcul.

English descriptors

KwdEn :
- Calculation, Chemical reaction, Collision energy, Dynamics, Low temperature, Rate constant, Room temperature, Wave packet.

Abstract

In this communication, we highlight that statistical approaches for chemical reactions describe reasonably well the low energy dynamics of the title process. Consequently, such methods prove to be valuable to compute rate constants from low to room temperatures. Results are compared with experiment and recent precise quantum wave packet calculations [J. Phys. Chem. A, 2009, 113, 5285].

A01	`01`	`1`		`@0 1463-9076`
A03		`1`		`@0 PCCP, Phys. chem. chem. phys. : (Print)`
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A08	`01`	`1`	`ENG`	`@1 The O(¹D) + H₂ (X¹Σ⁺, v,j) → OH(X²Π, v',j') + H(²S) reaction at low collision energy: when a simple statistical description of the dynamics works`
A09	`01`	`1`	`ENG`	`@1 Molecular Collision Dynamics`
A11	`01`	`1`		`@1 RIVERO-SANTAMARIA (A.)`
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A11	`06`	`1`		`@1 LARREGARAY (P.)`
A12	`01`	`1`		`@1 CASAVECCHIA (Piergiorgio) @9 ed.`
A12	`02`	`1`		`@1 BROUARD (Mark) @9 ed.`
A12	`03`	`1`		`@1 COSTES (Michel) @9 ed.`
A12	`04`	`1`		`@1 NESBITT (David) @9 ed.`
A12	`05`	`1`		`@1 BIESKE (Evan) @9 ed.`
A12	`06`	`1`		`@1 KABLE (Scott) @9 ed.`
A14	`01`			`@1 Laboratoire de Physique des Lasers, A tomes et Molécules (PhLAM), UMR CNRS 8523, Centre d'Etudes et de Recherches Lasers et Applications (CERLA), FR CNRS 2416, Université Lille I Sciences et Technologies @2 59655 Villeneuve d'Ascq @3 FRA @Z 1 aut.`
A14	`02`			`@1 Departamento de Física General, Instituto Superior de Tecnologías y Ciencias Aplicadas @2 Habana 10600 @3 CUB @Z 1 aut. @Z 4 aut.`
A14	`03`			`@1 Department of Chemistry, University of Durham, South Road @2 Durham, DH1 3LE @3 GBR @Z 2 aut.`
A14	`04`			`@1 Instituto de Física Fundamental, CSIC, Serrano 123 @2 28006 Madrid @3 ESP @Z 3 aut.`
A14	`05`			`@1 Institut des Sciences Moléculaires, Université Bordeaux1/CNRS, 351 Cours de la Libération @2 33405 Talence @3 FRA @Z 5 aut. @Z 6 aut.`
A15	`01`			`@1 Università degli Studi di Perugia, Dipartimento di Chimica, via Elce dio Sotto, 8 @2 06123 Perugia @3 ITA @Z 1 aut.`
A15	`02`			`@1 Oxford University, Department of Chemistry, The Physical and Theoretical Chemistry Laboratory, South Parks Road @2 Oxford, OX1 3QZ @3 GBR @Z 2 aut.`
A15	`03`			`@1 Université Bordeaux 1/CNRS UMR 5255, Institut des Sciences Moléculaires @2 33405 Talence @3 FRA @Z 3 aut.`
A15	`04`			`@1 JILA/NIST, Department of Chemistry and Biochemistry, University of Colorado, @2 Boulder, CO, 80309 @3 USA @Z 4 aut.`
A15	`05`			`@1 University of Melbourne, School of Chemistry @3 AUS @Z 5 aut.`
A15	`06`			`@1 University of Sydney, School of Chemistry @3 AUS @Z 6 aut.`
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A21				`@1 2011`
A23	`01`			`@0 ENG`
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A44				`@0 0000 @1 © 2011 INIST-CNRS. All rights reserved.`
A45				`@0 38 ref.`
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C01	`01`		`ENG`	`@0 In this communication, we highlight that statistical approaches for chemical reactions describe reasonably well the low energy dynamics of the title process. Consequently, such methods prove to be valuable to compute rate constants from low to room temperatures. Results are compared with experiment and recent precise quantum wave packet calculations [J. Phys. Chem. A, 2009, 113, 5285].`
C02	`01`	`X`		`@0 001C01`
C03	`01`	`X`	`FRE`	`@0 Energie collision @5 01`
C03	`01`	`X`	`ENG`	`@0 Collision energy @5 01`
C03	`01`	`X`	`SPA`	`@0 Energía colisión @5 01`
C03	`02`	`X`	`FRE`	`@0 Dynamique @5 02`
C03	`02`	`X`	`ENG`	`@0 Dynamics @5 02`
C03	`02`	`X`	`SPA`	`@0 Dinámica @5 02`
C03	`03`	`X`	`FRE`	`@0 Réaction chimique @5 03`
C03	`03`	`X`	`ENG`	`@0 Chemical reaction @5 03`
C03	`03`	`X`	`SPA`	`@0 Reacción química @5 03`
C03	`04`	`X`	`FRE`	`@0 Constante vitesse @5 04`
C03	`04`	`X`	`ENG`	`@0 Rate constant @5 04`
C03	`04`	`X`	`SPA`	`@0 Constante velocidad @5 04`
C03	`05`	`X`	`FRE`	`@0 Basse température @5 05`
C03	`05`	`X`	`ENG`	`@0 Low temperature @5 05`
C03	`05`	`X`	`SPA`	`@0 Baja temperatura @5 05`
C03	`06`	`X`	`FRE`	`@0 Température ambiante @5 06`
C03	`06`	`X`	`ENG`	`@0 Room temperature @5 06`
C03	`06`	`X`	`SPA`	`@0 Temperatura ambiente @5 06`
C03	`07`	`X`	`FRE`	`@0 Paquet onde @5 07`
C03	`07`	`X`	`ENG`	`@0 Wave packet @5 07`
C03	`07`	`X`	`SPA`	`@0 Paquete onda @5 07`
C03	`08`	`X`	`FRE`	`@0 Calcul @5 08`
C03	`08`	`X`	`ENG`	`@0 Calculation @5 08`
C03	`08`	`X`	`SPA`	`@0 Cálculo @5 08`
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N44	`01`			`@1 OTO`
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Le document en format XML

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D) + H<sub>2</sub>
 (X<sup>1</sup>
Σ<sup>+</sup>
, v,j) → OH(X<sup>2</sup>
Π, v',j') + H(<sup>2</sup>
S) reaction at low collision energy: when a simple statistical description of the dynamics works</title>
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<sourceDesc><biblStruct><analytic><title xml:lang="en" level="a">The O(<sup>1</sup>
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 (X<sup>1</sup>
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Π, v',j') + H(<sup>2</sup>
S) reaction at low collision energy: when a simple statistical description of the dynamics works</title>
<author><name sortKey="Rivero Santamaria, A" sort="Rivero Santamaria, A" uniqKey="Rivero Santamaria A" first="A." last="Rivero-Santamaria">A. Rivero-Santamaria</name>
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<front><div type="abstract" xml:lang="en">In this communication, we highlight that statistical approaches for chemical reactions describe reasonably well the low energy dynamics of the title process. Consequently, such methods prove to be valuable to compute rate constants from low to room temperatures. Results are compared with experiment and recent precise quantum wave packet calculations [J. Phys. Chem. A, 2009, 113, 5285].</div>
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</fA05>
<fA06><s2>18</s2>
</fA06>
<fA08 i1="01" i2="1" l="ENG"><s1>The O(<sup>1</sup>
D) + H<sub>2</sub>
 (X<sup>1</sup>
Σ<sup>+</sup>
, v,j) → OH(X<sup>2</sup>
Π, v',j') + H(<sup>2</sup>
S) reaction at low collision energy: when a simple statistical description of the dynamics works</s1>
</fA08>
<fA09 i1="01" i2="1" l="ENG"><s1>Molecular Collision Dynamics</s1>
</fA09>
<fA11 i1="01" i2="1"><s1>RIVERO-SANTAMARIA (A.)</s1>
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<fA11 i1="03" i2="1"><s1>GONZALEZ-LEZANA (T.)</s1>
</fA11>
<fA11 i1="04" i2="1"><s1>RUBAYO-SONEIRA (J.)</s1>
</fA11>
<fA11 i1="05" i2="1"><s1>BONNET (L.)</s1>
</fA11>
<fA11 i1="06" i2="1"><s1>LARREGARAY (P.)</s1>
</fA11>
<fA12 i1="01" i2="1"><s1>CASAVECCHIA (Piergiorgio)</s1>
<s9>ed.</s9>
</fA12>
<fA12 i1="02" i2="1"><s1>BROUARD (Mark)</s1>
<s9>ed.</s9>
</fA12>
<fA12 i1="03" i2="1"><s1>COSTES (Michel)</s1>
<s9>ed.</s9>
</fA12>
<fA12 i1="04" i2="1"><s1>NESBITT (David)</s1>
<s9>ed.</s9>
</fA12>
<fA12 i1="05" i2="1"><s1>BIESKE (Evan)</s1>
<s9>ed.</s9>
</fA12>
<fA12 i1="06" i2="1"><s1>KABLE (Scott)</s1>
<s9>ed.</s9>
</fA12>
<fA14 i1="01"><s1>Laboratoire de Physique des Lasers, A tomes et Molécules (PhLAM), UMR CNRS 8523, Centre d'Etudes et de Recherches Lasers et Applications (CERLA), FR CNRS 2416, Université Lille I Sciences et Technologies</s1>
<s2>59655 Villeneuve d'Ascq</s2>
<s3>FRA</s3>
<sZ>1 aut.</sZ>
</fA14>
<fA14 i1="02"><s1>Departamento de Física General, Instituto Superior de Tecnologías y Ciencias Aplicadas</s1>
<s2>Habana 10600</s2>
<s3>CUB</s3>
<sZ>1 aut.</sZ>
<sZ>4 aut.</sZ>
</fA14>
<fA14 i1="03"><s1>Department of Chemistry, University of Durham, South Road</s1>
<s2>Durham, DH1 3LE</s2>
<s3>GBR</s3>
<sZ>2 aut.</sZ>
</fA14>
<fA14 i1="04"><s1>Instituto de Física Fundamental, CSIC, Serrano 123</s1>
<s2>28006 Madrid</s2>
<s3>ESP</s3>
<sZ>3 aut.</sZ>
</fA14>
<fA14 i1="05"><s1>Institut des Sciences Moléculaires, Université Bordeaux1/CNRS, 351 Cours de la Libération</s1>
<s2>33405 Talence</s2>
<s3>FRA</s3>
<sZ>5 aut.</sZ>
<sZ>6 aut.</sZ>
</fA14>
<fA15 i1="01"><s1>Università degli Studi di Perugia, Dipartimento di Chimica, via Elce dio Sotto, 8</s1>
<s2>06123 Perugia</s2>
<s3>ITA</s3>
<sZ>1 aut.</sZ>
</fA15>
<fA15 i1="02"><s1>Oxford University, Department of Chemistry, The Physical and Theoretical Chemistry Laboratory, South Parks Road</s1>
<s2>Oxford, OX1 3QZ</s2>
<s3>GBR</s3>
<sZ>2 aut.</sZ>
</fA15>
<fA15 i1="03"><s1>Université Bordeaux 1/CNRS UMR 5255, Institut des Sciences Moléculaires</s1>
<s2>33405 Talence</s2>
<s3>FRA</s3>
<sZ>3 aut.</sZ>
</fA15>
<fA15 i1="04"><s1>JILA/NIST, Department of Chemistry and Biochemistry, University of Colorado,</s1>
<s2>Boulder, CO, 80309</s2>
<s3>USA</s3>
<sZ>4 aut.</sZ>
</fA15>
<fA15 i1="05"><s1>University of Melbourne, School of Chemistry</s1>
<s3>AUS</s3>
<sZ>5 aut.</sZ>
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<fA15 i1="06"><s1>University of Sydney, School of Chemistry</s1>
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<s1>© 2011 INIST-CNRS. All rights reserved.</s1>
</fA44>
<fA45><s0>38 ref.</s0>
</fA45>
<fA47 i1="01" i2="1"><s0>11-0290988</s0>
</fA47>
<fA60><s1>P</s1>
</fA60>
<fA61><s0>A</s0>
</fA61>
<fA64 i1="01" i2="1"><s0>PCCP. Physical chemistry chemical physics : (Print)</s0>
</fA64>
<fA66 i1="01"><s0>GBR</s0>
</fA66>
<fC01 i1="01" l="ENG"><s0>In this communication, we highlight that statistical approaches for chemical reactions describe reasonably well the low energy dynamics of the title process. Consequently, such methods prove to be valuable to compute rate constants from low to room temperatures. Results are compared with experiment and recent precise quantum wave packet calculations [J. Phys. Chem. A, 2009, 113, 5285].</s0>
</fC01>
<fC02 i1="01" i2="X"><s0>001C01</s0>
</fC02>
<fC03 i1="01" i2="X" l="FRE"><s0>Energie collision</s0>
<s5>01</s5>
</fC03>
<fC03 i1="01" i2="X" l="ENG"><s0>Collision energy</s0>
<s5>01</s5>
</fC03>
<fC03 i1="01" i2="X" l="SPA"><s0>Energía colisión</s0>
<s5>01</s5>
</fC03>
<fC03 i1="02" i2="X" l="FRE"><s0>Dynamique</s0>
<s5>02</s5>
</fC03>
<fC03 i1="02" i2="X" l="ENG"><s0>Dynamics</s0>
<s5>02</s5>
</fC03>
<fC03 i1="02" i2="X" l="SPA"><s0>Dinámica</s0>
<s5>02</s5>
</fC03>
<fC03 i1="03" i2="X" l="FRE"><s0>Réaction chimique</s0>
<s5>03</s5>
</fC03>
<fC03 i1="03" i2="X" l="ENG"><s0>Chemical reaction</s0>
<s5>03</s5>
</fC03>
<fC03 i1="03" i2="X" l="SPA"><s0>Reacción química</s0>
<s5>03</s5>
</fC03>
<fC03 i1="04" i2="X" l="FRE"><s0>Constante vitesse</s0>
<s5>04</s5>
</fC03>
<fC03 i1="04" i2="X" l="ENG"><s0>Rate constant</s0>
<s5>04</s5>
</fC03>
<fC03 i1="04" i2="X" l="SPA"><s0>Constante velocidad</s0>
<s5>04</s5>
</fC03>
<fC03 i1="05" i2="X" l="FRE"><s0>Basse température</s0>
<s5>05</s5>
</fC03>
<fC03 i1="05" i2="X" l="ENG"><s0>Low temperature</s0>
<s5>05</s5>
</fC03>
<fC03 i1="05" i2="X" l="SPA"><s0>Baja temperatura</s0>
<s5>05</s5>
</fC03>
<fC03 i1="06" i2="X" l="FRE"><s0>Température ambiante</s0>
<s5>06</s5>
</fC03>
<fC03 i1="06" i2="X" l="ENG"><s0>Room temperature</s0>
<s5>06</s5>
</fC03>
<fC03 i1="06" i2="X" l="SPA"><s0>Temperatura ambiente</s0>
<s5>06</s5>
</fC03>
<fC03 i1="07" i2="X" l="FRE"><s0>Paquet onde</s0>
<s5>07</s5>
</fC03>
<fC03 i1="07" i2="X" l="ENG"><s0>Wave packet</s0>
<s5>07</s5>
</fC03>
<fC03 i1="07" i2="X" l="SPA"><s0>Paquete onda</s0>
<s5>07</s5>
</fC03>
<fC03 i1="08" i2="X" l="FRE"><s0>Calcul</s0>
<s5>08</s5>
</fC03>
<fC03 i1="08" i2="X" l="ENG"><s0>Calculation</s0>
<s5>08</s5>
</fC03>
<fC03 i1="08" i2="X" l="SPA"><s0>Cálculo</s0>
<s5>08</s5>
</fC03>
<fN21><s1>192</s1>
</fN21>
<fN44 i1="01"><s1>OTO</s1>
</fN44>
<fN82><s1>OTO</s1>
</fN82>
</pA>
</standard>
</inist>
</record>

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The O(1D) + H2 (X1Σ+, v,j) → OH(X2Π, v',j') + H(2S) reaction at low collision energy: when a simple statistical description of the dynamics works

The O(1D) + H2 (X1Σ+, v,j) → OH(X2Π, v',j') + H(2S) reaction at low collision energy: when a simple statistical description of the dynamics works

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