Diatomics-in-molecules potentials incorporating ab initio data: Application to ionic, Rydberg-excited, and molecule-doped rare gas clusters

F. Y. Naumkin; D. J. Wales

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Diatomics-in-molecules potentials incorporating ab initio data: Application to ionic, Rydberg-excited, and molecule-doped rare gas clusters

机译：包含从头算数据的分子中双原子分子的电势：应用于离子，里德堡激发和分子掺杂的稀有气体簇

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Applications of combined diatomics-in-molecules/ab initio approaches to Ne_n~+, Ar_n~*, Ar_nCl_2, and Ar_nNO clusters are discussed. Simple perturbative models within these procedures are suggested to interpret the predicted cluster structures, obtained using a basin-hopping global optimization algorithm. The topological peculiarities of the Ar-NO potential are analyzed in terms of the perturbation of the Ar-N and Ar-O interactions within the complex. The correlation between the solvation of a chromophore species in the cluster and the relative strength of the solvent-solvent and chromophore-solvent interactions is also analyzed.

机译：讨论了分子中双原子/从头算的组合方法在Ne_n〜+，Ar_n〜*，Ar_nCl_2和Ar_nNO团簇中的应用。建议使用这些过程中的简单摄动模型来解释使用盆地跳跃全局优化算法获得的预测簇结构。根据复合物中Ar-N和Ar-O相互作用的扰动来分析Ar-NO势的拓扑特征。还分析了簇中生色团种类的溶剂化与溶剂-溶剂和生色团-溶剂相互作用的相对强度之间的相关性。

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《Computer physics communications》 |2002年第1期|共15页
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F. Y. Naumkin; D. J. Wales;
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1. Diatomics-in-molecules potentials incorporating ab initio data: Application to ionic, Rydberg-excited, and molecule-doped rare gas clusters [J] . F. Y. Naumkin, D. J. Wales Computer physics communications . 2002,第1期

机译：包含从头算数据的分子中双原子分子的电势：应用于离子，里德堡激发和分子掺杂的稀有气体簇
2. Ab Initio Study of Rare Gas-Hydrogen Ionic Cluster R2H+ (R=He, Ne, Ar) [J] . Jae Shin Lee, Soon Tai Kim Bulletin of the Korean Chemical Society . 1995,第12期

机译：稀有气体-氢离子簇R2H +（R = He，Ne，Ar）的从头算研究
3. Improved techniques for the calculation of ab initio ion-neutral interaction potentials: application to coinage metal ions interacting with rare gas atoms [J] . Viehland Larry A., Yang Chuan-Lu Molecular physics . 2015,第21a23期

机译：从头算离子中性相互作用势计算的改进技术：在与稀有气体原子相互作用的造币金属离子中的应用
4. Ab Initio Studies On The VUV and XUV Emissions From Ionic Rare-gas-K And Rb-quasi-excimers [C] . Da Xing, Qi Wang . 1997

机译：离子稀有气体K和准准分子Rb准分子的VUV和XUV排放的从头算研究
5. Quantum dynamical studies of molecule-doped clusters of rare-gas atoms and hydrogen molecules. [D] . Jiang, Hao. 2005

机译：稀有气体原子和氢分子的分子掺杂簇的量子动力学研究。
6. Application of Ion Mobility-Mass Spectrometry to the Study of Ionic Clusters: Investigation of Cluster Ions with Stable Sizes and Compositions [O] . Keijiro Ohshimo, Tatsuya Komukai, Tohru Takahashi, 2014

机译：离子淌度质谱在离子团簇研究中的应用：具有稳定大小和组成的团簇离子的研究
7. A Database for Norm-Conserving Pseudopotential (NCPS2K): Application to Rare Gas Atoms [O] . Kazuaki Kobayashi 2001

机译：用于常规保护伪能量（NCPS2K）的数据库：应用于稀有气体原子
8. Semiempirical Study of Rare Gas and Rare Gas-Hydrogen Ionic Clusters: Rn(+),(RnH)(+) and (RnH2)(+) for R = Ar, Xe [R] . Last, I., George, T. F. 1990

机译：稀有气体和稀有气体 - 氢离子团簇的半经验研究：Rn（+），（RnH）（+）和（RnH2）（+）R = ar，Xe

Diatomics-in-molecules potentials incorporating ab initio data: Application to ionic, Rydberg-excited, and molecule-doped rare gas clusters

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