The rotational excitation of the interstellar HNC by para- and ortho-H2
Identifieur interne : 006A00 ( Main/Merge ); précédent : 006999; suivant : 006A01The 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.
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.
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Physical chemistry chemical physics : (Print)</title><title level="j" type="abbreviated">PCCP, Phys. chem. chem. phys. : (Print)</title><idno type="ISSN">1463-9076</idno><imprint><date when="2011">2011</date></imprint></series></biblStruct></sourceDesc><seriesStmt><title level="j" type="main">PCCP. Physical chemistry chemical physics : (Print)</title><title level="j" type="abbreviated">PCCP, Phys. chem. chem. phys. : (Print)</title><idno type="ISSN">1463-9076</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>Calculation</term><term>Close coupling approximation</term><term>Collision</term><term>Coupled cluster method</term><term>Electron correlation</term><term>Electronic structure</term><term>Excitation</term><term>Integral cross sections</term><term>Interaction energy</term><term>Isomer</term><term>Kinetic energy</term><term>Multiple excitation</term><term>Potential energy surfaces</term><term>Rotational transition</term><term>Rotationally excited state</term><term>Theoretical study</term><term>Van der Waals interaction</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Etat rotationnel excité</term><term>Excitation</term><term>Collision</term><term>Surface énergie potentielle</term><term>Energie interaction</term><term>Structure électronique</term><term>Calcul</term><term>Excitation multiple</term><term>Méthode amas couplé</term><term>Interaction van der Waals</term><term>Approximation couplage proche</term><term>Section efficace intégrale</term><term>Energie cinétique</term><term>Transition rotationnelle</term><term>Isomère</term><term>Corrélation électronique</term><term>Etude théorique</term><term>3115D</term></keywords></textClass></profileDesc></teiHeader><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></front></TEI><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>Pour manipuler ce document sous Unix (Dilib)
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