...
  • 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 >Structure and bonding in ionized water clusters
【24h】

Structure and bonding in ionized water clusters

机译：电离水团簇的结构和键合

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 structure and bonding in ionized water clusters, (H_2O)n ~+ (n = 3-9), has been studied using the basin hopping search algorithm in combination with quantum chemical calculations. Initially candidate low energy isomers were generated using basin hopping in conjunction with density functional theory. Subsequently, the structures and energies were refined using second order M?ller-Plesset perturbation theory and coupled cluster theory, respectively. The lowest energy isomers are found to involve proton transfer to give H_3O~+ and a OH radical, which are more stable than isomers containing the hemibonded hydrazine-like fragment (H_2O-OH_2), with the calculated infrared spectra consistent with experimental data. For (H_2O)9+ the observation of a new structural motif comprising proton transfer to form H3O+ and OH, but with the OH radical involved in hemibonding to another water molecule is discussed.
机译：利用盆跳搜索算法结合量子化学计算研究了电离水团簇（H_2O）n〜+（n = 3-9）的结构和键。最初，使用盆地跳跃结合密度泛函理论生成了候选的低能异构体。随后，分别使用二阶Müller-Plesset微扰理论和耦合簇理论精炼结构和能量。发现最低能的异构体涉及质子转移，产生H_3O〜+和OH自由基，它们比含有半键合的肼样片段（H_2O-OH_2）的异构体更稳定，计算的红外光谱与实验数据一致。对于（H_2O）9+，讨论了一种新的结构基序的观察，该结构基元包括质子转移以形成H3O +和OH，但其中OH自由基与另一水分子半键结合。

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