...
  • 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 >Ab initio investigation of the n - pi* transitions in thiocarbonyl dyes
【24h】

Ab initio investigation of the n - pi* transitions in thiocarbonyl dyes

机译：从头开始研究硫羰基染料中n-> pi *的跃迁

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 n -> pi* transitions in more than 100 thiocarbonyl dyes have been calculated with an ab initio procedure relying on the combination of time-dependent density functional theory (TD-DFT) for evaluating excited states and the polarizable continuum model (PCM) for modeling the bulk solvent effects on both the geometrical and electronic structures. Two hybrid functionals (B3LYP and PBE0) and several basis sets, some including f polarization functions, have been used. B3LYP provides the most accurate raw estimates, but once simple linear regression is performed, both functionals give similar results with a small advantage for PBE0. By use of the latter, the mean absolute deviation with respect to experiment is limited to 0.06 eV whereas less than 20% of the estimates differ from absorption data by more than 0.10 eV. To assess the validity limits of our model, compounds containing multiple C=S chromophores have also been considered.
机译：从头计算程序已经计算出了100多种硫代羰基染料中的n-> pi *跃迁，该过程依赖于用于评估激发态的时变密度泛函理论（TD-DFT）和可极化连续谱模型（PCM）的组合。模拟大量溶剂对几何结构和电子结构的影响。已经使用了两个混合功能（B3LYP和PBE0）和几个基本集，其中一些包含f极化函数。 B3LYP提供了最准确的原始估计，但是一旦执行了简单的线性回归，这两个函数都会给出相似的结果，而PBE0的优势很小。通过使用后者，相对于实验的平均绝对偏差限制为0.06 eV，而少于20％的估计值与吸收数据的差异超过0.10 eV。为了评估我们模型的有效性极限，还考虑了包含多个C = S发色团的化合物。

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