Modeling Formation of Molecules in the Interstellar Medium by Radical Reactions with Polycyclic Aromatic Hydrocarbons

被引：11

作者：

Bentarcurt, Yenner ^{[1
]}

Ruette, Fernando ^{[2
]}

Sanchez, Morella ^{[1
,2
]}

机构：

[1] IVIC, Lab Quim Computac, Ctr Quim, Caracas 1020A, Venezuela

[2] IUT FR Palacio, Dept Quim, Caracas 1040A, Venezuela

来源：

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY | 2010年 / 110卷 / 13期

关键词：

ISM reactions; parametric quantum method; coronene; radical reactions; surface reactions; GRAPHITE SURFACE; H-2; FORMATION; QUANTUM-CHEMISTRY; SMALL GRAINS; AMINO-ACIDS; HYDROGEN; CHEMISORPTION; RECOMBINATION; CATIONS; ATOMS;

D O I：

10.1002/qua.22716

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

Adsorptions of CH(2)(o), CH(3)(o), NH(2)(o), and OH(o) radicals and molecule formation on a partially hydrogenated surface of a polycyclic aromatic hydrocarbon (PAH) (C(24)H(27)(+)) 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 CH(4), NH(3), H(2)O, CH(3)NH(2), and CH(3)OH 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. (C) 2010 Wiley Periodicals, Inc. Int J Quantum Chem 110: 2560-2572, 2010

引用

页码：2560 / 2572

页数：13

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