Rotational excitation of CN(X (2)Sigma(+)) by He: Theory and comparison with experiments.
Identifieur interne : 000793 ( France/Analysis ); précédent : 000792; suivant : 000794Rotational excitation of CN(X (2)Sigma(+)) by He: Theory and comparison with experiments.
Auteurs : François Lique [France] ; Annie Spielfiedel ; Nicole Feautrier ; Ioan F. Schneider ; Jacek Kłos ; Millard H. AlexanderSource :
- The Journal of chemical physics [ 1089-7690 ] ; 2010.
Abstract
Rotational excitation of the CN(X (2)Sigma(+)) molecule with He is investigated. We present a new two-dimensional potential energy surface (PES) for the He-CN system, calculated at an internuclear CN distance frozen at its experimental equilibrium distance. This PES was obtained using an open-shell, coupled-cluster method including all single and double excitations, as well as the perturbative contributions of connected triple excitations [RCCSD(T)]. Bond functions were placed at mid-distance between the center of mass of the CN molecule and He atom for a better description of the van der Waals interaction. State-to-state collisional excitation cross sections of the fine-structure levels of CN by He are calculated for energies up to 2500 cm(-1), which yield after thermal averaging, rate coefficients up to 350 K. The exact spin splitting of the energy levels is taken into account. The propensity rules between fine-structure levels are studied, and it is shown that the rate constants for Deltaj=DeltaN transitions are much larger than those for Deltaj not equalDeltaN transitions, as expected from theoretical considerations. Our calculated rate coefficients are compared to experimental results at 295 K of Fei et al. [J. Chem. Phys. 100, 1190 (1994)]. The excellent agreement confirms the accuracy of the PESs and of the scattering calculations.
DOI: 10.1063/1.3285811
PubMed: 20095670
Affiliations:
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Schneider</name></author><author><name sortKey="Klos, Jacek" sort="Klos, Jacek" uniqKey="Klos J" first="Jacek" last="Kłos">Jacek Kłos</name></author><author><name sortKey="Alexander, Millard H" sort="Alexander, Millard H" uniqKey="Alexander M" first="Millard H" last="Alexander">Millard H. Alexander</name></author></analytic><series><title level="j">The Journal of chemical physics</title><idno type="eISSN">1089-7690</idno><imprint><date when="2010" type="published">2010</date></imprint></series></biblStruct></sourceDesc></fileDesc><profileDesc><textClass></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">Rotational excitation of the CN(X (2)Sigma(+)) molecule with He is investigated. We present a new two-dimensional potential energy surface (PES) for the He-CN system, calculated at an internuclear CN distance frozen at its experimental equilibrium distance. This PES was obtained using an open-shell, coupled-cluster method including all single and double excitations, as well as the perturbative contributions of connected triple excitations [RCCSD(T)]. Bond functions were placed at mid-distance between the center of mass of the CN molecule and He atom for a better description of the van der Waals interaction. State-to-state collisional excitation cross sections of the fine-structure levels of CN by He are calculated for energies up to 2500 cm(-1), which yield after thermal averaging, rate coefficients up to 350 K. The exact spin splitting of the energy levels is taken into account. The propensity rules between fine-structure levels are studied, and it is shown that the rate constants for Deltaj=DeltaN transitions are much larger than those for Deltaj not equalDeltaN transitions, as expected from theoretical considerations. Our calculated rate coefficients are compared to experimental results at 295 K of Fei et al. [J. Chem. Phys. 100, 1190 (1994)]. The excellent agreement confirms the accuracy of the PESs and of the scattering calculations.</div></front></TEI><affiliations><list><country><li>France</li></country><region><li>Haute-Normandie</li><li>Région Normandie</li></region><settlement><li>Le Havre</li></settlement><orgName><li>Université du Havre</li></orgName></list><tree><noCountry><name sortKey="Alexander, Millard H" sort="Alexander, Millard H" uniqKey="Alexander M" first="Millard H" last="Alexander">Millard H. Alexander</name><name sortKey="Feautrier, Nicole" sort="Feautrier, Nicole" uniqKey="Feautrier N" first="Nicole" last="Feautrier">Nicole Feautrier</name><name sortKey="Klos, Jacek" sort="Klos, Jacek" uniqKey="Klos J" first="Jacek" last="Kłos">Jacek Kłos</name><name sortKey="Schneider, Ioan F" sort="Schneider, Ioan F" uniqKey="Schneider I" first="Ioan F" last="Schneider">Ioan F. Schneider</name><name sortKey="Spielfiedel, Annie" sort="Spielfiedel, Annie" uniqKey="Spielfiedel A" first="Annie" last="Spielfiedel">Annie Spielfiedel</name></noCountry><country name="France"><region name="Région Normandie"><name sortKey="Lique, Francois" sort="Lique, Francois" uniqKey="Lique F" first="François" last="Lique">François Lique</name></region></country></tree></affiliations></record>Pour manipuler ce document sous Unix (Dilib)
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