A new ab initio potential energy surface for the collisional excitation of N2H(+) by H2.
Identifieur interne : 000202 ( Main/Exploration ); précédent : 000201; suivant : 000203A new ab initio potential energy surface for the collisional excitation of N2H(+) by H2.
Auteurs : Annie Spielfiedel [France] ; Maria Luisa Senent [Espagne] ; Yulia Kalugina [France] ; Yohann Scribano [France] ; Christian Balança [France] ; François Lique [France] ; Nicole Feautrier [France]Source :
- The Journal of chemical physics [ 1089-7690 ] ; 2015.
Abstract
We compute a new potential energy surface (PES) for the study of the inelastic collisions between N2H(+) and H2 molecules. A preliminary study of the reactivity of N2H(+) with H2 shows that neglecting reactive channels in collisional excitation studies is certainly valid at low temperatures. The four dimensional (4D) N2H(+)-H2 PES is obtained from electronic structure calculations using the coupled cluster with single, double, and perturbative triple excitation level of theory. The atoms are described by the augmented correlation consistent triple zeta basis set. Both molecules were treated as rigid rotors. The potential energy surface exhibits a well depth of ≃2530 cm(-1). Considering this very deep well, it appears that converged scattering calculations that take into account the rotational structure of both N2H(+) and H2 should be very difficult to carry out. To overcome this difficulty, the "adiabatic-hindered-rotor" treatment, which allows para-H2(j = 0) to be treated as if it were spherical, was used in order to reduce the scattering calculations to a 2D problem. The validity of this approach is checked and we find that cross sections and rate coefficients computed from the adiabatic reduced surface are in very good agreement with the full 4D calculations.
DOI: 10.1063/1.4923440
PubMed: 26178099
Affiliations:
- Espagne, France
- Communauté de Madrid, Haute-Normandie, Languedoc-Roussillon, Occitanie (région administrative), Région Normandie, Île-de-France
- Le Havre, Meudon, Montpellier
- Université du Havre
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xml:lang="fr">France</country><wicri:regionArea>LERMA, Observatoire de Paris, Sorbonne Université, UPMC Univ Paris 06, CNRS-UMR 8112, F-92195 Meudon</wicri:regionArea><placeName><region type="region" nuts="2">Île-de-France</region><settlement type="city">Meudon</settlement></placeName></affiliation></author><author><name sortKey="Senent, Maria Luisa" sort="Senent, Maria Luisa" uniqKey="Senent M" first="Maria Luisa" last="Senent">Maria Luisa Senent</name><affiliation wicri:level="2"><nlm:affiliation>Departamento de Química y Física Teóricas, IEM-CSIC, Serrano 121, Madrid 28006, Spain.</nlm:affiliation><country xml:lang="fr">Espagne</country><wicri:regionArea>Departamento de Química y Física Teóricas, IEM-CSIC, Serrano 121, Madrid 28006</wicri:regionArea><placeName><region nuts="2" type="communauté">Communauté de Madrid</region></placeName></affiliation></author><author><name sortKey="Kalugina, Yulia" sort="Kalugina, Yulia" uniqKey="Kalugina Y" first="Yulia" last="Kalugina">Yulia 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Francois" uniqKey="Lique F" first="François" last="Lique">François Lique</name><affiliation wicri:level="3"><nlm:affiliation>LERMA, Observatoire de Paris, Sorbonne Université, UPMC Univ Paris 06, CNRS-UMR 8112, F-92195 Meudon, France.</nlm:affiliation><country xml:lang="fr">France</country><wicri:regionArea>LERMA, Observatoire de Paris, Sorbonne Université, UPMC Univ Paris 06, CNRS-UMR 8112, F-92195 Meudon</wicri:regionArea><placeName><region type="region" nuts="2">Île-de-France</region><settlement type="city">Meudon</settlement></placeName></affiliation></author><author><name sortKey="Feautrier, Nicole" sort="Feautrier, Nicole" uniqKey="Feautrier N" first="Nicole" last="Feautrier">Nicole Feautrier</name><affiliation wicri:level="3"><nlm:affiliation>LERMA, Observatoire de Paris, Sorbonne Université, UPMC Univ Paris 06, CNRS-UMR 8112, F-92195 Meudon, France.</nlm:affiliation><country xml:lang="fr">France</country><wicri:regionArea>LERMA, Observatoire de Paris, Sorbonne Université, UPMC Univ Paris 06, CNRS-UMR 8112, F-92195 Meudon</wicri:regionArea><placeName><region type="region" nuts="2">Île-de-France</region><settlement type="city">Meudon</settlement></placeName></affiliation></author></analytic><series><title level="j">The Journal of chemical physics</title><idno type="eISSN">1089-7690</idno><imprint><date when="2015" type="published">2015</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">We compute a new potential energy surface (PES) for the study of the inelastic collisions between N2H(+) and H2 molecules. A preliminary study of the reactivity of N2H(+) with H2 shows that neglecting reactive channels in collisional excitation studies is certainly valid at low temperatures. The four dimensional (4D) N2H(+)-H2 PES is obtained from electronic structure calculations using the coupled cluster with single, double, and perturbative triple excitation level of theory. The atoms are described by the augmented correlation consistent triple zeta basis set. Both molecules were treated as rigid rotors. The potential energy surface exhibits a well depth of ≃2530 cm(-1). Considering this very deep well, it appears that converged scattering calculations that take into account the rotational structure of both N2H(+) and H2 should be very difficult to carry out. To overcome this difficulty, the "adiabatic-hindered-rotor" treatment, which allows para-H2(j = 0) to be treated as if it were spherical, was used in order to reduce the scattering calculations to a 2D problem. The validity of this approach is checked and we find that cross sections and rate coefficients computed from the adiabatic reduced surface are in very good agreement with the full 4D calculations.</div></front></TEI><affiliations><list><country><li>Espagne</li><li>France</li></country><region><li>Communauté de Madrid</li><li>Haute-Normandie</li><li>Languedoc-Roussillon</li><li>Occitanie (région administrative)</li><li>Région Normandie</li><li>Île-de-France</li></region><settlement><li>Le Havre</li><li>Meudon</li><li>Montpellier</li></settlement><orgName><li>Université du Havre</li></orgName></list><tree><country name="France"><region name="Île-de-France"><name sortKey="Spielfiedel, Annie" sort="Spielfiedel, Annie" uniqKey="Spielfiedel A" first="Annie" last="Spielfiedel">Annie Spielfiedel</name></region><name sortKey="Balanca, Christian" sort="Balanca, Christian" uniqKey="Balanca C" first="Christian" last="Balança">Christian Balança</name><name sortKey="Feautrier, Nicole" sort="Feautrier, Nicole" uniqKey="Feautrier N" first="Nicole" last="Feautrier">Nicole Feautrier</name><name sortKey="Kalugina, Yulia" sort="Kalugina, Yulia" uniqKey="Kalugina Y" first="Yulia" last="Kalugina">Yulia Kalugina</name><name sortKey="Lique, Francois" sort="Lique, Francois" uniqKey="Lique F" first="François" last="Lique">François Lique</name><name sortKey="Scribano, Yohann" sort="Scribano, Yohann" uniqKey="Scribano Y" first="Yohann" last="Scribano">Yohann Scribano</name></country><country name="Espagne"><region name="Communauté de Madrid"><name sortKey="Senent, Maria Luisa" sort="Senent, Maria Luisa" uniqKey="Senent M" first="Maria Luisa" last="Senent">Maria Luisa Senent</name></region></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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