...
  • 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>Physical chemistry chemical physics: PCCP >Benchmarking sampling methodology for calculations of Rayleigh light scattering properties of atmospheric molecular clusters
【24h】

Benchmarking sampling methodology for calculations of Rayleigh light scattering properties of atmospheric molecular clusters

机译：基准抽样方法，用于计算大气分子集群的瑞利光散射特性计算

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

We present four different computational methods for benchmarking the sampling and Rayleigh light scattering of atmospheric molecular clusters containing hydrogen bonds. For sampling the cluster configurational space we test both the semi-empirical PM6 and PM7 methods, as well as the density functional omega B97X-D with the 6-31G and 6-31++G(d,p) basis sets. As a model system we study clusters consisting of one hydrogen peroxide molecule (H2O2) and 1-5 water molecules. Hydrogen peroxide is an important constituent in the atmosphere where it acts as an oxidant. We find that all the sampling methods show conformational dissimilarities for the studied (H2O2)(H2O)(1-5) clusters. Notably the results for the largest studied (H2O2)(H2O)(5) cluster show that the sampling methods perform very differently in finding the same low Gibbs free energy conformers. We consider the magnitude of elastic Rayleigh light scattering of the clusters and how the scattering depends on the number of water molecules in the clusters. We observe that the final Boltzmann averaged Rayleigh scattering is independent of the sampling method and that the inexpensive semi-empirical methods can be applied without loss of accuracy. This implies that Rayleigh scattering is a robust property that does not depend significantly on cluster conformations, but instead mainly on the composition of the cluster.
机译：我们提供了四种不同的计算方法，用于基准含有氢键的大气分子簇的抽样和瑞利光散射。用于对集群配置空间进行采样，我们测试半经验PM6和PM7方法，以及带6-31G和6-31 ++ G（D，P）的密度函数OMEGA B97X-D。作为模型系统，我们研究由一个过氧化氢分子（H2O2）和1-5个水分子组成的簇。过氧化氢是其作为氧化剂的大气中的重要组成部分。我们发现所有的抽样方法都显示了所研究（H2O2）（H2O）（1-5）簇的构象不同。值得注意的是，所研究的结果（H2O2）（H2O）（5）簇（H2O）（5）组簇表明，采样方法在找到相同的低吉布巴的自由能量方面时非常不同地执行。我们考虑簇的弹性瑞利光散射的大小以及散射如何取决于簇中的水分子的数量。我们观察到最终的Boltzmann平均瑞利散射与采样方法无关，并且可以在不损失准确度的情况下应用廉价的半实证方法。这意味着瑞利散射是一种强大的属性，不依赖于集群构象的显着依赖性，而是主要依赖于集群构象，而是主要在集群的组成上。

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