• 主题
高级搜索  >
历史搜索 清空历史
首页> 外文期刊>The Journal of Chemical Physics >Formaldehyde roaming dynamics: Comparison of quasi-classical trajectory calculations and experiments
【24h】

Formaldehyde roaming dynamics: Comparison of quasi-classical trajectory calculations and experiments

机译：甲醛漫游动力学：准古典轨迹计算与实验的比较

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 photodissociation dynamics of roaming in formaldehyde are studied by comparing quasi-classical trajectory calculations performed on a new potential energy surface (PES) to new and detailed experimental results detailing the CO + H-2 product state distributions and their correlations. The new PES proves to be a significant improvement over the past one, now more than a decade old. The new experiments probe both the CO and H-2 products of the formaldehyde dissociation. The experimental and trajectory data offer unprecedented detail about the correlations between internal states of the CO and H-2 dissociation products as well as information on how these distributions are different for the roaming and transition-state pathways. The data investigated include, for dissociation on the formaldehyde 2(1)4(3) band, (a) the speed distributions for individual vibrational/rotational states of the CO products, providing information about the correlated internal energy distributions of the H-2 product, and (b) the rotational and vibrational distributions for the CO and H-2 products as well as the contributions to each from both the transition state and roaming channels. The agreement between the trajectory and experimental data is quite satisfactory, although minor differences are noted. The general agreement provides support for future use of the experimental techniques and the new PES in understanding the dynamics of photodissociative processes. Published by AIP Publishing.
机译：通过比较对新潜在能量表面（PES）进行的准经典轨迹计算来研究甲醛酰胺的光解离动力学通过比较新的潜在能量表面（PE），详细说明CO + H-2产品状态分布及其相关性。新的PE被证明是过去的一个重要改进，现在已经超过十年。新实验探讨了甲醛解离的CO和H-2产物。实验和轨迹数据提供了前所未有的关于CO和H-2解离产品的内部国家之间的相关性，以及关于这些分布如何对漫游和过渡状态途径的信息。研究的数据包括在甲醛2（1）4（3）频段上解离，（a）CO产品的个体振动/旋转状态的速度分布，提供有关H-2相关内能量分布的信息产品，和（b）CO和H-2产品的旋转和振动分布以及来自过渡状态和漫游通道的每个贡献。轨迹与实验数据之间的协议非常令人满意，尽管注意到了微小的差异。总协议为未来使用实验技术和新PES的支持提供了支持，以了解光度淘大过程的动态。通过AIP发布发布。

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