• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Features of Ar solvation shells in neutral and ionic clustering: The competitive role of two-body and many-body interactions
【24h】

Features of Ar solvation shells in neutral and ionic clustering: The competitive role of two-body and many-body interactions

机译：中性和离子团簇中Ar溶剂化壳的特征：两体和多体相互作用的竞争作用

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相似文献
  • 相关主题

摘要

The semiempirical methodology, introduced to describe noncovalent intermolecular interactions in atom/ion-molecule systems, is here extended to investigate a prototype cluster, formed by benzene (Bz) and closed-shell ions (Na~+ and/or Cl~-), surrounded by neutral species (Ar), forming solvation shells. The involved multidimensional potential energy surface (PES) is assumed to depend on a critical balancing of some effective interaction components. In particular, for the Ar solvated Bz-Na ~+-Cl~- system, the nonelectrostatic component of the total interaction has been formulated as a combination of two-, three-, and four-body contributions, each one represented by a proper function, with the four-body and part of the three-body terms arising from nonadditive induction effects. The proposed formulation, in which the induction is included both implicitly and explicitly, ensures the accurate description of all dissociation channels, leading to simpler clusters and/or pure solvent. Some properties of the solvent, represented by an ensemble of 500 Ar atoms, have been analyzed by performing molecular dynamics simulations at several temperatures. The obtained results have been found to be consistent with experimental observations. In order to investigate propensities, similarities, and differences in the competing clusters, the Ar solvation shells of Bz, Bz-Na~+, Bz-Cl~- and Bz-Na~+-Cl~- have been characterized. The inspection of the solvation shell of Bz allows one to distinguish between groups of Ar atoms occupying positions on and out of the plane defined by the aromatic ring. Regarding the solvation shells of Bz-Na~+ and Bz-Cl~-, it has been observed that they are strongly affected by the most stable structures of the unsolvated systems. However, Bz-Na~+ shows more compact solvation shells than Bz-Cl~-. Finally, important asymmetries, basically promoted by the additional many-body induction effects on the solvent atoms, have been observed in the solvation shells of Bz-Na~+-Cl ~-.
机译：介绍用于描述原子/离子分子系统中非共价分子间相互作用的半经验方法，在此扩展为研究由苯（Bz）和闭壳离子（Na〜+和/或Cl〜-）形成的原型簇，被中性物质（Ar）包围，形成溶剂化壳。假定涉及的多维势能面（PES）依赖于一些有效相互作用组件的临界平衡。特别是，对于Ar溶剂化的Bz-Na〜+ -Cl〜-体系，总相互作用的非静电成分已公式化为两，三和四体贡献的组合，每一个均由一个适当的代表功能，四体和三体的一部分是由非累加的感应效应引起的。所提议的制剂，其中隐含地和显式地包括诱导，确保了所有解离通道的准确描述，从而导致更简单的簇和/或纯溶剂。通过在几个温度下进行分子动力学模拟，分析了溶剂的某些性质（以500个Ar原子的整体表示）。已经发现所获得的结果与实验观察结果一致。为了研究竞争簇的倾向，相似和不同，对Bz，Bz-Na〜+，Bz-Cl〜-和Bz-Na〜+ -Cl〜-的Ar溶剂化壳进行了表征。对Bz溶剂化壳的检查可以区分在芳环定义平面内外的Ar原子组。关于Bz-Na〜+和Bz-Cl〜-的溶剂化壳，已经观察到它们受到未溶剂化体系最稳定结构的强烈影响。但是，Bz-Na〜+的溶剂化壳比Bz-Cl〜-更为紧密。最后，在Bz-Na〜+ -Cl〜-的溶剂化壳中观察到重要的不对称性，基本上是由对溶剂原子的附加多体感应作用所促进的。

著录项

相似文献

  • 外文文献
  • 中文文献
  • 专利
获取原文

客服邮箱：kefu@zhangqiaokeyan.com

京公网安备：11010802029741号 ICP备案号：京ICP备15016152号-6 六维联合信息科技 (北京) 有限公司©版权所有

  • 客服微信

  • 服务号