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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Microsolvation of the Water Cation in Argon: I.Ab Initio and Density Functional Calculations of H_2O~+ -Ar_n (n = 0-4)
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Microsolvation of the Water Cation in Argon: I.Ab Initio and Density Functional Calculations of H_2O~+ -Ar_n (n = 0-4)

机译：氩中水阳离子的微溶剂化：H_2O〜+ -Ar_n（n = 0-4）的I.Ab从头算和密度泛函计算

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摘要

The intermolecular interaction and microsolvation process of the water cation in its 2B, ground electronic state with up to four Ar ligands are investigated with quantum chemical ab initio and density functional calculations at the unrestricted HF. MP2. and B3LYP levels of theory using a basis sct of aug-cc-pVTZ quality. The intermolecular potential energy surface (PES) of the H20~—Ar dimer calculated at the MP2 level features a planar proton (H)-bound H—0—H—Ar global minimum. The slightly translincar ionic hydrogen bond is characterized by a binding energy, D0 -~- 2200 cm’. an H—Ar separation. Re 1.92 A. and a bond angle, q~ —~ 1760. The p-bound structure, with the Ar atom attached in a T-shaped fashion to the partially filled 2p~ orbital of oxygen, is a local minimum with D0 1300 cm~ and an 0—Ar separation, R~ -~ 2.47A.The attraction in the H-bound structure is dominated by induction forces, whereas charge transfer from Ar to the 2p, orbital of H2O~ provides a significant contribution to the stabilization energy of the p-bound isomer. In the most stable structures of H2O~—Ar,, (n = 1 —4) the first two Ar ligands occupy H-bound sites and the next two ligands are located at the p-bound sites leading to geometries with Q lu = 1.3) and c’21, symmetry (n 2,4), respectively.
机译：在不受限制的HF下，通过量子化学从头算和密度泛函计算研究了水阳离子在其2B，基态电子状态下具有最多四个Ar配体的分子间相互作用和微溶剂化过程。 MP2和a3-cc-pVTZ质量的基础sct的理论B3LYP水平。在MP2水平上计算的H20〜-Ar二聚体的分子间势能面（PES）具有与质子（H）结合的H-0-H-Ar整体最小值。轻度跨lincar离子氢键的特征是结合能D0-〜-2200 cm'。 H-Ar分离。 Re为1.92 A.，键角为q〜1760。p结合结构的Ar原子呈T形连接到部分充满的2p〜氧轨道上，D0 1300 cm为局部最小值〜和0-Ar分离，R〜-〜2.47A。H结合结构中的吸引力主要是感应力，而电荷从Ar转移到Hp的2p，H2O〜的轨道对稳定能起了重要作用。对接异构体。在H2O〜-Ar（n = 1-4）的最稳定结构中，前两个Ar配体占据了H结合位点，而后两个配体位于p结合了位点，从而形成Q lu = 1.3的几何形状）和c'21分别对称（n 2,4）。

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