• 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 >Electronic Resonances of Nucleobases Using Stabilization Methods
【24h】

Electronic Resonances of Nucleobases Using Stabilization Methods

机译：使用稳定方法的核碱基的电子共振

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 interaction of low-energy electrons with nucleobases is important because of their potential to damage nucleic acids. In this work we investigate several low-lying resonances of nucleobases using quantum chemical methods including static and dynamical correlation coupled with orbital stabilization methods. Specifically, the equation of motion for electron affinities via couple cluster singles and doubles and multireference perturbation theory methods were used, and their performance was explored. Low-lying pi* resonances were calculated and compared to previous theoretical and experimental results, showing good agreement for positions and widths. Feshbach/Core-excited resonances generated by attachment of an electron to a pi pi* excited state of the bases were also calculated, providing for the first time accurate information for these resonances. Mixing between configurations corresponding to shape and Feshbach/core-excited resonances is present in all nucleobases, which complicates the theoretical treatment and necessitates multiconfigurational approaches for a proper description.
机译：低能量电子与核碱基的相互作用是重要的，因为它们可能损坏核酸。在这项工作中，我们使用量子化学方法调查几种低位核酶的共振，包括与轨道稳定方法耦合的静态和动态相关性。具体地，使用通过耦合簇单打和倍增和多引用扰动理论方法的电子亲和力的运动方程，并探讨了它们的性能。计算低洼PI *共振，并与先前的理论和实验结果相比，显示出良好的位置和宽度。还计算了通过将电子连接到PI PI *激发碱基的射灯/核心激发的共振，为这些共振提供了第一次准确的信息。在所有核碱基中存在对应于形状和Feshbach /核心激发共振的配置之间的混合，其使理论处理复杂化并且需要用于适当描述的多功能性方法。

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