...
  • 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 >Direct Evidence of Orbital Mixing between Water and Solvated Transition-Metal Ions: An Oxygen 1s XAS and DFT Study of Aqueous Systems
【24h】

Direct Evidence of Orbital Mixing between Water and Solvated Transition-Metal Ions: An Oxygen 1s XAS and DFT Study of Aqueous Systems

机译：水与溶剂化过渡金属离子之间轨道混合的直接证据：水系统的氧1s XAS和DFT研究

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

We have studied the chemical bonding of water in the first hydration sphere to transition-metal ions in aqueous solutions by using X-ray absorption spectroscopy (XAS) combined with density functional theory calculations (DFT). The experimental technique is for the first time applied to the study of the oxygen K-edge absorption of liquid water in the presence of dissolved ions. We successfully resolved the electronic structure of water in the first hydration sphere. Features in the oxygen 1s XAS pre-edge region in Cr~(3+) and Fe~(3+) solutions are interpreted as mixing between the molecular orbitals of water and the open d shell of the transition-metal ion. These features are absent for Al~(3+) solutions. Effects on the electronic structure from anions in the first hydration sphere are also described.
机译：我们已经通过使用X射线吸收光谱（XAS）结合密度泛函理论计算（DFT）研究了第一个水合球中的水与水溶液中过渡金属离子的化学键合。该实验技术首次应用于在溶解离子存在下液态水的氧K边缘吸收研究。我们成功地解决了第一个水合作用领域中水的电子结构。 Cr〜（3+）和Fe〜（3+）溶液中的氧1s XAS前缘区域中的特征被解释为水的分子轨道与过渡金属离子的开放d壳之间的混合。 Al〜（3+）解决方案缺少这些功能。还描述了第一水化球中阴离子对电子结构的影响。

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