• 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 >Calculation of electric quadrupole linestrengths for diatomic molecules: Application to the H-2, CO, HF, and O-2 molecules
【24h】

Calculation of electric quadrupole linestrengths for diatomic molecules: Application to the H-2, CO, HF, and O-2 molecules

机译：Calculation of electric quadrupole linestrengths for diatomic molecules: Application to the H-2, CO, HF, and O-2 molecules

获取原文
获取原文并翻译 | 示例
           
页面导航
  • 摘要
  • 著录项
  • 相关主题

摘要

We present a unified variational treatment of the electric quadrupole (E2) matrix elements, Einstein coefficients, and linestrengths for general open-shell diatomic molecules in the general purpose diatomic code Duo. Transformation relations between the Cartesian representation (typically used in electronic structure calculations) to the tensorial representation (required for spectroscopic applications) of the electric quadrupole moment components are derived. The implementation has been validated against accurate theoretical calculations and experimental measurements of quadrupole intensities of H-1(2) available in the literature. We also present accurate electronic structure calculations of the electric quadrupole moment functions for the X-1 Sigma(+) electronic states of CO and HF, as well as for the a(1)Delta(g)-b1 Sigma g+ quadrupole transition moment of O-2 with the MRCI level of theory. Accurate infrared E2 line lists for (CO)-C-12-O-16 and (HF)-H-1-F-19 are provided. A demonstration of spectroscopic applications is presented by simulating E2 spectra for (CO)-C-12-O-16, (HF)-F-19, and O-16(2) (Noxon a(1)Delta(g)-b1 Sigma g+ band). Published under an exclusive license by AIP Publishing.

著录项

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