• 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 >Gas Phase UV Spectrum of a Cu(II)?Bis(benzene) Sandwich Complex: Experiment and Theory
【24h】

Gas Phase UV Spectrum of a Cu(II)?Bis(benzene) Sandwich Complex: Experiment and Theory

机译：Cu（II）？双（苯）三明治复合物的气相紫外光谱：实验和理论

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

Photofragmentation with tunable UV radiation has been used to generate a spectrum for the copper?bis(benzene) complex, [Cu- (C_6H_6)_2]~(2+), in the gas phase. The ions were held in an ion trap where their temperature was reduced to ~150 K, whereby the spectrum revealed two broad features at ~38200 and ~45700 cm~(?1). Detailed calculations using density functional theory (DFT) show the complex can occupy three minimum energy structures with C_(2v) and C_2 (staggered and eclipsed) symmetries. Adiabatic time-dependent DFT (TDDFT) has been used to identify electronic transitions in [Cu(benzene)_2]~(2+), and the calculations show these to fall into two groups that are in excellent agreement with the experimental data. However, the open-shell electronic configuration of Cu~(2+) (d~9) may give rise to excited states with double-excitation character, and the single-excitation adiabatic TDDFT treatment leads to extensive spin contamination. By quantifying the extent of spin contamination and allowing for the inclusion of a small percentage (~10%), the theory can provide quantitative agreement with the experimental data.
机译：具有可调谐的紫外线辐射的光碎裂已用于在气相中生成铜-双（苯）配合物[Cu-（C_6H_6）_2]〜（2+）的光谱。离子被保持在离子阱中，在离子阱中温度降低至〜150 K，从而使光谱在〜38200和〜45700 cm〜（？1）处显示出两个宽广的特征。使用密度泛函理论（DFT）进行的详细计算表明，该复合物可以占据三个最小能量结构，具有C_（2v）和C_2（交错和偏光）对称性。绝热时间依赖的DFT（TDDFT）已被用于识别[Cu（苯）_2]〜（2+）中的电子跃迁，计算表明它们可以分为两组，与实验数据非常吻合。然而，Cu〜（2+）（d〜9）的开壳电子构型可能会产生具有双激发特性的激发态，而单激发绝热TDDFT处理会导致自旋污染。通过量化自旋污染的程度并允许包含少量百分比（〜10％），该理论可以提供与实验数据的定量一致性。

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