Abstract The reaction O+(4S3/2)+ methane is studied as a benchmark for developing the theory of polymer erosion by O+ under LEO conditions. Ab initio electronic structure calculations showthat the interaction of O+ withCH4 can lead to a large number of reaction products such as charge transfer, hydride abstraction, H elimination, etc. Based on the information obtained from these quantum chemistry calculations, a direct dynamics classical trajectory simulationwas carried out at 5eV relative translation energy and the chemical reaction channels predicted by the ab initio calculations are confirmed.


    Zugriff

    Zugriff prüfen

    Verfügbarkeit in meiner Bibliothek prüfen

    Bestellung bei Subito €


    Exportieren, teilen und zitieren



    Titel :

    MICROSCOPIC MECHANISMS AND DYNAMICS SIMULATIONS OF O+(4S3/2) REACTING WITH METHANE


    Beteiligte:
    SUN, LIPENG (Autor:in) / SCHATZ, GEORGE C. (Autor:in)


    Erscheinungsdatum :

    2006-01-01


    Format / Umfang :

    6 pages





    Medientyp :

    Aufsatz/Kapitel (Buch)


    Format :

    Elektronische Ressource


    Sprache :

    Englisch




    Microscopic Mechanisms and Dynamics Simulations of O^+(^4S~3~/~2) Reacting with Methane

    Sun, L. / Schatz, G. C. | British Library Conference Proceedings | 2006



    Supersonic Reacting Flow Simulations Using Reduced Chemical Kinetic Mechanisms and Multiprocessor ISAT

    Montgomery, Christopher / Tang, Qing / Sarofim, Adel et al. | AIAA | 2008


    Supersonic Reacting Flow Simulations Using Reduced Chemical Kinetic Mechanisms and Multiprocessor ISAT

    Montgomery, C. / Tang, Q. / Sarofim, A. et al. | British Library Conference Proceedings | 2008


    Numerical Simulations of Non-Reacting and Reacting Flow in Elliptical Jets

    Mutter, T. B. / Blair, J. R. / Brown, E. F. | British Library Online Contents | 1995