...
  • 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 >Importance of the Parallel Component of the Transition Moments to the (1)Pi(1) (5A') and (3)Pi(1) (3A') Excited States of ICN in the (A)over-tilde-Band Photodissociation
【24h】

Importance of the Parallel Component of the Transition Moments to the (1)Pi(1) (5A') and (3)Pi(1) (3A') Excited States of ICN in the (A)over-tilde-Band Photodissociation

机译：过渡时刻的平行分量与（1）Pi（5A'）和（3）PI（1）（3A'）的ICN中的（a）过度波段光电解码中的兴奋状态的重要性

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

ICN is one of the few simple triatomic molecules whose photo dissociation mechanisms have been thoroughly investigated. Since it has a linear structure in the electronic ground state, the dissociation follows a photoexcitation at a linear or slightly bent structure. It is generally believed that the (A) over tilde -band consists of the dominant excitation to (3)Pi(0+) (4A') with the transition dipole moment (TDM) parallel to the molecular axis (z), a slightly weaker transition to (1)Pi(1), (5A', 4A ''), and a much weaker transition to (3)Pi(1), (3A', 2A ''), both of the latter two having perpendicular TDMs. In the present work, we have theoretically studied the geometry dependence of these TDMs and found a pronounced theta (bending angle) dependence in the parallel (z) component of the TDMs to (1)Pi(1) (5A') and (3)Pi(1), (3A'), both of which should be zero at a linear geometry by symmetry and thus have been previously ignored. We estimated that the z component TDM to (1)Pi(1) (5A') has a contribution of 15-20% to the total absorption cross-section at 249 nm at room temperature. Interestingly, the TDM to (3)Pi(0+) (4A') does not exhibit such theta dependency and thus has only the z component. We compare the TDMs of ICN and CH3I molecules having similar excited states. The fact that all the TDMs to 3A', 4A', and SA' have nonnegligible z components implies the importance of the coherent excitation contributions to various observables of CN fragment, such as the anisotropy parameter, the orientation parameter, and the rotational level distribution as well as the rotational fine structure level distribution.
机译：ICN是少数简单的三族语分子中的少量，其照片解离机制已彻底研究。由于在电子地面状态具有线性结构，因此解离在线性或略微弯曲的结构下进行光镜。通常认为（a）跨越彩色绑带由与分子轴（z）平行的过渡偶极力矩（tdm）的显性激发到（3）pi（0 +）（4a'）组成，略微过渡到（1）pi（1），（5a'，4a'），并且向（3）pi（1）的过渡得多，（3a'，2a'），后两者都具有垂直TDMS。在本作工作中，理论上我们已经研究了这些TDMS的几何依赖性，并发现了TDMS的平行（Z）分量的明显的θ（弯曲角度）依赖性（1）pi（1）（5a'）和（3 ）PI（1），（3A'），两者都应该通过对称性的线性几何形状为零，因此先前忽略了。我们估计Z组分TDM至（1）PI（1）（5A'）在室温下为249nm的总吸收横截面的贡献为15-20％。有趣的是，TDM至（3）PI（0+）（4A'）不会表现出这样的θ依赖性，因此仅具有Z分量。我们比较具有相似激发态的ICN和CH3I分子的TDMS。所有TDMS到3A'，4A'和SA'具有非阻塞Z组件的事实意味着相干励磁贡献对CN片段的各种可观察结果的重要性，例如各向异性参数，方向参数和旋转电平分布以及旋转细结构水平分布。

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