Modeling formation of molecules in the interstellar medium by radical reactions with polycyclic aromatic hydrocarbons |
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| Authors: | Yenner Bentarcurt Fernando Ruette Morella Sánchez |
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| Institution: | 1. Laboratorio de Química Computacional, Centro de Química, IVIC, Apartado 21827, Caracas 1020‐A, Venezuela;2. Departamento de Química, IUT FR Palácio, Apartado 401047, Caracas 1040‐A, Venezuela |
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| Abstract: | Adsorptions of CH°2, CH°3, NH°2, and OH° radicals and molecule formation on a partially hydrogenated surface of a polycyclic aromatic hydrocarbon (PAH) (C24H27+) were modeled. It was found that radical adsorptions are feasible with important modifications of surface bond strengths and bond distances. Adsorbed hydrogen may diffuse due to adsorbate‐surface interactions. Formations of CH4, NH3, H2O, CH3NH2, and CH3OH were studied by Eley‐Rideal (ER) and Langmuir‐Hishelwood (LH) mechanisms. Potential energetic surfaces were performed for both mechanisms and the ER presents lower reaction energy barriers than the LH one, in all cases. Parametric quantum program (CATIVIC) was employed and comparisons with DFT results were performed. © 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110:2560–2572, 2010 |
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| Keywords: | ISM reactions parametric quantum method coronene radical reactions surface reactions |
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