• 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 >Solvent-induced shifts in electronic spectra of uracil
【24h】

Solvent-induced shifts in electronic spectra of uracil

机译：溶剂引起的尿嘧啶电子光谱变化

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

Highly accurate excitation spectra are predicted for the low-lying n-π* and π-π* states of uracil for both the gas phase and in water employing the complete active space self-consistent field (CASSCF) and multiconfigurational quasidegenerate perturbation theory (MCQDPT) methods. Implementation of the effective fragment potential (EFP) solvent method with CASSCF and MCQDPT enables the prediction of highly accurate solvated spectra, along with a direct interpretation of solvent shifts in terms of intermolecular interactions between solvent and solute. Solvent shifts of the n-π* and π-π* excited states arise mainly from a change in the electrostatic interaction between solvent and solute upon photoexcitation. Polarization (induction) interactions contribute about 0.1 eV to the solvent-shifted excitation. The blue shift of the n-π* state is found to be 0.43 eV and the red shift of the π-π* state is found to be -0.26 eV. Furthermore, the spectra show that in solution the π-π* state is 0.4 eV lower in energy than the n-π* state.
机译：使用完整的活性空间自洽场（CASSCF）和多构型准生成扰动理论（MCQDPT），预测了气相和水中尿嘧啶的低位n-π*和π-π*状态的高精度激发光谱） 方法。使用CASSCF和MCQDPT实施有效碎片电位（EFP）溶剂方法可预测高度精确的溶剂化光谱，并根据溶剂和溶质之间的分子间相互作用直接解释溶剂的移动。 n-π*和π-π*激发态的溶剂移动主要是由于光激发时溶剂和溶质之间的静电相互作用的变化引起的。极化（感应）相互作用对溶剂移动的激发贡献约0.1 eV。发现n-π*状态的蓝移为0.43eV，而π-π*状态的红移为-0.26eV。此外，光谱显示，在溶液中，π-π*状态的能量比n-π*状态低0.4 eV。

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