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首页> 外文学位 >Study of pair and many-body interactions in rare-gas halide atom clusters using negative ion zero electron kinetic energy (ZEKE) and threshold photodetachemnt spectroscopy.
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Study of pair and many-body interactions in rare-gas halide atom clusters using negative ion zero electron kinetic energy (ZEKE) and threshold photodetachemnt spectroscopy.

机译：使用负离子零电子动能（ZEKE）和阈值光分离光谱法研究稀有气体卤化物原子簇中的成对和多体相互作用。

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The diatomic halogen atom-rare gas diatomic complexes KrBr− , XeBr−, and KrCl− are studied in this work by zero electron kinetic energy (ZEKE) spectroscopy in order to characterize the weak intermolecular diatomic potentials of these species. Also, the ZEKE and threshold photodetachment spectra of the polyatomic clusters ArnBr− (n = 2–9) and ArnI − (n = 2–19) are studied to obtain information about the non-additive effects on the interactions among the atoms. This work is part of an ongoing effort to characterize the pair and many-body potentials of the complete series of rare gas halide clusters. In these studies we obtain information about both the anionic and neutral clusters.; In the spectra of the diatomic complex we observe well-resolved vibrational structure which is used in conjunction with scattering results from the literature to construct accurate intermolecular potentials. We also obtain accurate electron affinities for these species.; From the spectra of the polyatomic species we obtain accurate electron affinities and electronic state term values. We observe some partially resolved vibrational structure for ArnBr− (n = 2–3) and ArnI− (n = 2–3). The global minimum energy structures of the clusters are found using a molecular-dynamics based simulated annealing algorithm. The electron affinities calculated using these structures and the pair potentials obtained from previous ZEKE studies of the ArBr− and ArI− complexes are found to be inconsistent with the experimentally observed electron affinities, indicating the importance of non-additive effects in these clusters. Various non-additive interactions are considered, and the most important are found to be non-additive induction effects and the effect arising from the interaction of the halide charge with the multipole moments due to the distortion of the rare-gas electron clouds. For the neutral clusters ArnBr (n = 2–3) and ArnI (n = 2–7) we also observe many-body effects in the electronic structure due to the presence of the open-shell halogen atom. These effects are successfully modeled using a simple degenerate perturbation theory treatment of the open shell-closed shell interaction.
机译：在这项工作中，通过零电子动能研究了双原子卤素原子稀有气体双原子配合物KrBr -，XeBr -和KrCl -（ ZEKE）光谱法以表征这些物种的弱分子间双原子电势。同样，多原子团簇Ar n Br -（n = 2–9）和Ar n I -（n = 2–19），以获得有关原子之间相互作用的非加性效应的信息。这项工作是正在进行的工作的一部分，以表征完整系列稀有气体卤化物簇的对和多体势。在这些研究中，我们获得了有关阴离子和中性簇的信息。在双原子复合物的光谱中，我们观察到解析良好的振动结构，该结构与文献中的散射结果结合使用可构建准确的分子间电势。我们还获得了这些物种的准确电子亲和力。从多原子物质的光谱中，我们可以获得准确的电子亲和力和电子态项值。我们观察到Ar n Br -（n = 2–3）和Ar n I -的部分解析振动结构超级>（n = 2–3）。使用基于分子动力学的模拟退火算法发现了团簇的整体最小能量结构。发现使用这些结构计算出的电子亲和力以及从先前的ZEKE研究中获得的ArBr -和ArI -配合物的对电势与实验观察到的电子亲和力不一致，表明在这些集群中非累加效应的重要性。考虑了各种非加性相互作用，并且发现最重要的是非加性感应效应，以及由于稀有气体电子云的畸变而导致的卤化物电荷与多极矩相互作用所产生的效应。对于中性簇Ar n Br（n = 2–3）和Ar n I（n = 2–7），我们还观察到电子结构中的多体效应由于存在开壳卤素原子。使用简单的简并扰动理论处理开壳-闭壳相互作用，成功地模拟了这些效应。

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