Ab initio surface hopping simulation on dissociative recombination of H3O+
نویسندگان
چکیده
منابع مشابه
Ab initio study of the dissociative recombination of HCNH+
Dissociative recombination of protonated hydrogen cyanide HCNH+ is a very important process in dark interstellar molecular clouds. The dominant mechanism that drives this process, either ‘direct’ through a resonance, or ‘indirect’ through Rydbergs is currently an issue of controversy. Only qualitative conclusions for the branching ratio between the HCN and HNC fragments is available. We will re...
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D. A. Little,1 K. Chakrabarti,2,3 J. Zs. Mezei,2,4,5 I. F. Schneider,2,4 and J. Tennyson1 1Department of Physics and Astronomy, University College London, Gower Street, London, WC1E 6BT, United Kingdom 2LOMC CNRS-UMR-6294, Université du Havre, 76058 Le Havre, France 3Department of Mathematics, Scottish Church College, 1 & 3 Urquhart Sq., Kolkata 700 006, India 4Laboratoire Aimé-Cotton, CNRS/Uni...
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The dissociative adsorption of hydrogen on Pd(100) has been studied by ab initio quantum dynamics and ab initio molecular dynamics calculations. Treating all hydrogen degrees of freedom as dynamical coordinates implies a high dimensionality and requires statistical averages over thousands of trajectories. An efficient and accurate treatment of such extensive statistics is achieved in two steps:...
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ژورنال
عنوان ژورنال: Chemical Physics Letters
سال: 2006
ISSN: 0009-2614
DOI: 10.1016/j.cplett.2005.11.034