• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Chemistry: A European journal >Analysis of the Electronic Structure of Aqueous Urea and Its Derivatives: A Systematic Soft X-Ray-TD-DFT Approach
【24h】

Analysis of the Electronic Structure of Aqueous Urea and Its Derivatives: A Systematic Soft X-Ray-TD-DFT Approach

机译：尿素及其衍生物的电子结构分析：系统的软X射线TD-DFT方法

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

Soft X-ray emission (XE), absorption (XA), and resonant inelastic scattering (RIXS) experiments have been conducted at the nitrogen K-edge of urea and its derivatives in aqueous solution and were compared with density functional theory and time-dependent density functional theory calculations. This comprehensive study provides detailed information on the occupied and unoccupied molecular orbitals of urea, thiourea, acetamide, dimethylurea, and biuret at valence levels. By identifying the electronic transitions that contribute to the experimental spectral features, the energy gap between the highest occupied and the lowest unoccupied molecular orbital of each molecule is determined. Moreover, a theoretical approach is introduced to simulate resonant inelastic X-ray scattering spectra by adding an extra electron to the lowest unoccupied molecular orbital, thereby mimicking the real initial state of the core-electron absorption before the subsequent relaxation process.
机译：在尿素及其衍生物在水溶液中的氮K边缘进行了软X射线发射（XE），吸收（XA）和共振非弹性散射（RIXS）实验，并将其与密度泛函理论和时变相关密度泛函理论计算。这项全面的研究提供了价态下尿素，硫脲，乙酰胺，二甲基脲和缩二脲的已占据和未占据分子轨道的详细信息。通过确定有助于实验光谱特征的电子跃迁，可以确定每个分子的最高占据和最低未占据分子轨道之间的能隙。此外，引入了一种理论方法来模拟共振非弹性X射线散射光谱，方法是在最低的未占据分子轨道上添加一个额外的电子，从而在随后的弛豫过程之前模拟核电子吸收的真实初始状态。

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