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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Collision induced complex formation following electron capture of SO _2-H_2O complex interacting with argon atoms
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Collision induced complex formation following electron capture of SO _2-H_2O complex interacting with argon atoms

机译：电子俘获与氩原子相互作用的SO _2-H_2O配合物后，碰撞诱导形成配合物

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摘要

Electron capture dynamics of SO_2-H_2O(Ar)_n complexes (n = 0-2) have been investigated by means of direct ab initio molecular dynamics (MD) method in order to elucidate the effects of solvent argon on the reaction dynamics of SO_2-H_2O. The neutral complex of SO_2-H_2O has a C_s symmetry, and the sulfur of SO_2 interacts with the oxygen of H_2O with an eclipsed form. In the SO_2-H_2O(Ar)_n complexes, the dipole of H_2O interacts with the argon atoms in the most stable structure. Following the electron capture of the complex SO_2-H _2O, the complex anion SO_2~-(H_2O) is dissociated directly into SO_2~- + H_2O. On the other hand, the electron capture of SO_2(H_2O)(Ar) _n argon complex (n = 1-2) leads to the anion-water complex SO _2~-(H_2O) because the collision of H_2O with the Ar atom causes a rebound of H_2O from Ar atom to the SO _2~- anion. The argon solvent enhanced the SO _2~-(H_2O) complex formation. The reaction mechanism of SO_2(H_2O) in the participation of argon atoms was discussed on the basis of the present results.
机译：通过直接从头算分子动力学（MD）方法研究了SO_2-H_2O（Ar）_n配合物（n = 0-2）的电子俘获动力学，以阐明溶剂氩对SO_2-的反应动力学的影响。 H_2O。 SO_2-H_2O的中性络合物具有C_s对称性，SO_2的硫以偏光的形式与H_2O的氧相互作用。在SO_2-H_2O（Ar）_n配合物中，H_2O的偶极子以最稳定的结构与氩原子相互作用。在电子捕获复合物SO_2-H _2O之后，复合阴离子SO_2〜-（H_2O）直接解离为SO_2〜-+ H_2O。另一方面，由于H_2O与Ar原子的碰撞导致H_2O从Ar原子反弹到SO _2〜-阴离子。氩溶剂促进了SO _2〜-（H_2O）配合物的形成。在此基础上，探讨了SO_2（H_2O）参与氩原子的反应机理。

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