AustralieFrV1, PascalFrancis, Checkpoint, bibRecord, 001549

The rotational excitation of the interstellar HNC by para- and ortho-H2

Identifieur interne : 001549 ( PascalFrancis/Checkpoint ); précédent : 001548; suivant : 001550

The rotational excitation of the interstellar HNC by para- and ortho-H2

Auteurs : Fabien Dumouchel [France] ; Jacek Klos [États-Unis] ; François Lique [France]

Source :

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

RBID : Pascal:11-0291013

Descripteurs français

Pascal (Inist)
- Etat rotationnel excité, Excitation, Collision, Surface énergie potentielle, Energie interaction, Structure électronique, Calcul, Excitation multiple, Méthode amas couplé, Interaction van der Waals, Approximation couplage proche, Section efficace intégrale, Energie cinétique, Transition rotationnelle, Isomère, Corrélation électronique, Etude théorique, 3115D.

English descriptors

KwdEn :
- Calculation, Close coupling approximation, Collision, Coupled cluster method, Electron correlation, Electronic structure, Excitation, Integral cross sections, Interaction energy, Isomer, Kinetic energy, Multiple excitation, Potential energy surfaces, Rotational transition, Rotationally excited state, Theoretical study, Van der Waals interaction.

Abstract

Rotational excitation of the interstellar HNC due to collisions with H₂ is investigated. We present a new four dimensional (4D) potential energy surface for the HNC-H₂ collisional system. Both molecules were treated as rigid rotors. Interaction energy was obtained from the electronic structure calculations using a single and double-excitation coupled cluster method with perturbative contributions from connected triple excitations [CCSD(T)]. The five atoms were described using the aug-cc-pVTZ basis sets. Bond functions were placed at mid-distance between the HNC center of mass and the center of mass of H₂ for a better description of the van der Waals interaction. Close coupling calculations of the inelastic integral cross sections of HNC in collisions with para-H₂ and ortho-H₂ were calculated for kinetic energies up to 800 cm^-1. After Boltzmann thermal averaging, rate coefficients were obtained for temperatures ranging from 5 to 100 K. Significant differences exist between para- and ortho-H₂ results. The strongest collision-induced rotational HNC transitions are the transitions with Δj = 1 for collisions with para-H₂ and with ortho-H₂. The new rate coefficients should induce important consequences on the determination of HNC abundance in the interstellar medium. In particular, we expect that they will help to solve the interstellar problem of relative abundance of the HCN and HNC isomers.

Affiliations:

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Le document en format XML

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<front><div type="abstract" xml:lang="en">Rotational excitation of the interstellar HNC due to collisions with H<sub>2</sub>
 is investigated. We present a new four dimensional (4D) potential energy surface for the HNC-H<sub>2</sub>
 collisional system. Both molecules were treated as rigid rotors. Interaction energy was obtained from the electronic structure calculations using a single and double-excitation coupled cluster method with perturbative contributions from connected triple excitations [CCSD(T)]. The five atoms were described using the aug-cc-pVTZ basis sets. Bond functions were placed at mid-distance between the HNC center of mass and the center of mass of H<sub>2</sub>
 for a better description of the van der Waals interaction. Close coupling calculations of the inelastic integral cross sections of HNC in collisions with para-H<sub>2</sub>
 and ortho-H<sub>2</sub>
 were calculated for kinetic energies up to 800 cm<sup>-1</sup>
. After Boltzmann thermal averaging, rate coefficients were obtained for temperatures ranging from 5 to 100 K. Significant differences exist between para- and ortho-H<sub>2</sub>
 results. The strongest collision-induced rotational HNC transitions are the transitions with Δj = 1 for collisions with para-H<sub>2</sub>
 and with ortho-H<sub>2</sub>
. The new rate coefficients should induce important consequences on the determination of HNC abundance in the interstellar medium. In particular, we expect that they will help to solve the interstellar problem of relative abundance of the HCN and HNC isomers.</div>
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<fC01 i1="01" l="ENG"><s0>Rotational excitation of the interstellar HNC due to collisions with H<sub>2</sub>
 is investigated. We present a new four dimensional (4D) potential energy surface for the HNC-H<sub>2</sub>
 collisional system. Both molecules were treated as rigid rotors. Interaction energy was obtained from the electronic structure calculations using a single and double-excitation coupled cluster method with perturbative contributions from connected triple excitations [CCSD(T)]. The five atoms were described using the aug-cc-pVTZ basis sets. Bond functions were placed at mid-distance between the HNC center of mass and the center of mass of H<sub>2</sub>
 for a better description of the van der Waals interaction. Close coupling calculations of the inelastic integral cross sections of HNC in collisions with para-H<sub>2</sub>
 and ortho-H<sub>2</sub>
 were calculated for kinetic energies up to 800 cm<sup>-1</sup>
. After Boltzmann thermal averaging, rate coefficients were obtained for temperatures ranging from 5 to 100 K. Significant differences exist between para- and ortho-H<sub>2</sub>
 results. The strongest collision-induced rotational HNC transitions are the transitions with Δj = 1 for collisions with para-H<sub>2</sub>
 and with ortho-H<sub>2</sub>
. The new rate coefficients should induce important consequences on the determination of HNC abundance in the interstellar medium. In particular, we expect that they will help to solve the interstellar problem of relative abundance of the HCN and HNC isomers.</s0>
</fC01>
<fC02 i1="01" i2="X"><s0>001C01</s0>
</fC02>
<fC03 i1="01" i2="X" l="FRE"><s0>Etat rotationnel excité</s0>
<s5>01</s5>
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<fC03 i1="01" i2="X" l="ENG"><s0>Rotationally excited state</s0>
<s5>01</s5>
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<fC03 i1="01" i2="X" l="SPA"><s0>Estado rotacional excitado</s0>
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<s5>02</s5>
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<s5>02</s5>
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<fC03 i1="03" i2="X" l="FRE"><s0>Collision</s0>
<s5>03</s5>
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<fC03 i1="03" i2="X" l="ENG"><s0>Collision</s0>
<s5>03</s5>
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<fC03 i1="03" i2="X" l="SPA"><s0>Colisión</s0>
<s5>03</s5>
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<s5>06</s5>
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<s5>06</s5>
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<s5>07</s5>
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<s5>07</s5>
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<s5>07</s5>
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<s5>08</s5>
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<fC03 i1="08" i2="X" l="ENG"><s0>Multiple excitation</s0>
<s5>08</s5>
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<fC03 i1="08" i2="X" l="SPA"><s0>Excitación múltiple</s0>
<s5>08</s5>
</fC03>
<fC03 i1="09" i2="X" l="FRE"><s0>Méthode amas couplé</s0>
<s5>09</s5>
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<fC03 i1="09" i2="X" l="ENG"><s0>Coupled cluster method</s0>
<s5>09</s5>
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<fC03 i1="09" i2="X" l="SPA"><s0>Método conglomerado acoplado</s0>
<s5>09</s5>
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<fC03 i1="10" i2="X" l="FRE"><s0>Interaction van der Waals</s0>
<s5>10</s5>
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<fC03 i1="10" i2="X" l="ENG"><s0>Van der Waals interaction</s0>
<s5>10</s5>
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<s5>10</s5>
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<s5>11</s5>
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<s5>12</s5>
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<s5>13</s5>
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<s5>13</s5>
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<s5>13</s5>
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<s5>14</s5>
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<fC03 i1="14" i2="X" l="ENG"><s0>Rotational transition</s0>
<s5>14</s5>
</fC03>
<fC03 i1="14" i2="X" l="SPA"><s0>Transición rotacional</s0>
<s5>14</s5>
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<fC03 i1="15" i2="X" l="FRE"><s0>Isomère</s0>
<s5>15</s5>
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<fC03 i1="15" i2="X" l="ENG"><s0>Isomer</s0>
<s5>15</s5>
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<fN21><s1>192</s1>
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<fN82><s1>OTO</s1>
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</pA>
</standard>
</inist>
<affiliations><list><country><li>France</li>
<li>États-Unis</li>
</country>
<region><li>Haute-Normandie</li>
<li>Maryland</li>
<li>Région Normandie</li>
</region>
<settlement><li>College Park (Maryland)</li>
<li>Le Havre</li>
</settlement>
<orgName><li>Université du Maryland</li>
</orgName>
</list>
<tree><country name="France"><region name="Région Normandie"><name sortKey="Dumouchel, Fabien" sort="Dumouchel, Fabien" uniqKey="Dumouchel F" first="Fabien" last="Dumouchel">Fabien Dumouchel</name>
</region>
<name sortKey="Lique, Francois" sort="Lique, Francois" uniqKey="Lique F" first="François" last="Lique">François Lique</name>
</country>
<country name="États-Unis"><region name="Maryland"><name sortKey="Klos, Jacek" sort="Klos, Jacek" uniqKey="Klos J" first="Jacek" last="Klos">Jacek Klos</name>
</region>
</country>
</tree>
</affiliations>
</record>

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   |texte=   The rotational excitation of the interstellar HNC by para- and ortho-H2
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	Serveur d'exploration sur les relations entre la France et l'Australie
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The rotational excitation of the interstellar HNC by para- and ortho-H2

The rotational excitation of the interstellar HNC by para- and ortho-H2

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