...
  • 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, B. Condensed matter, materials, surfaces, interfaces & biophysical >Through-Space Higher Dimensionality Conjugation to Enhance Optical Properties? An Exploratory Computational Investigation on a Model System
【24h】

Through-Space Higher Dimensionality Conjugation to Enhance Optical Properties? An Exploratory Computational Investigation on a Model System

机译：通过空间的高维共轭增强光学性能？模型系统的探索性计算研究

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

AMPAC (Semichem Inc.) AM1 semiempirical calculations on stacked benzene delocalized ring systems suggest that very large third-order polarizabilities (γ) can be obtained. Systems of +2 charge consisting of benzene rings separated by 3 A display finite-field (FF) zero frequency γ(0;0,0;0)s that are many orders of magnitude larger than any thus far commonly encountered or previously predicted for organics. The ratio of the FF Re{γ} to Re{α} is an increasing function with system size for the +2 species and is a decreasing function for the neutral species. Up to 14 rings, the largest systems currently calculated, there is not yet a clear indication of leveling off or saturation of γ or γ/α. This is discussed in the context of the absence of electron correlation in these SCF-only calculations. The feasibility of such systems is discussed, as well as potentially significant limitations to the calculations that need to be further investigated before the certainty of these predictions can be certified.
机译：AMPAC（Semichem Inc.）对堆积的苯离域环系统的AM1半经验计算表明，可以获得非常大的三阶极化率（γ）。由苯环隔开3 A的+2电荷系统显示有限域（FF）零频率γ（0; 0,0; ​​0）s，其幅度比迄今为止普遍遇到或先前预测的任意值大多个数量级有机物。 FF Re {γ}与Re {α}之比对于+2种是随系统大小的增加函数，而对于中性种则为减小函数。最多14个振铃是目前计算出的最大系统，目前尚无明确迹象表明γ或γ/α趋于平稳或饱和。在仅SCF的这些计算中，在没有电子相关的情况下对此进行了讨论。讨论了此类系统的可行性，以及对计算的潜在重大限制，需要对这些计算进行进一步的研究，才能确定这些预测的确定性。

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