Reference spectroscopic data for hydrogen halides. Part I: Construction and validation of the ro-vibrational dipole moment functions
Reference spectroscopic data for hydrogen halides. Part I: Construction and validation of the ro-vibrational dipole moment functions
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DOI：
10.1016/j.jqsrt.2013.02.005
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发表时间：
2013-05-01
影响因子：
2.3
通讯作者：
Rothman, Laurence S.
中科院分区：
文献类型：
--
作者：
Li, Gang;Gordon, Iouli E.;Rothman, Laurence S.
卤化氢，即HF，HCl，HBr和HI的红外跃迁时刻的知识，是必不可少的大气，天体物理和激光应用。最近，已经使用涉及实验振转强度的直接拟合的有效方法构建了HCl的新的多项式经验偶极矩函数（DMF）[Li等人J Quant Spectrosc Radiat Transfer 2011;112：1543-50]。在本研究中，这种方法被扩展到使用的DMF和适用于所有四个卤化氢的褪色近似表示。为了进行拟合，收集并严格评估了最佳可用实验数据。结合从高精度的经验势能曲线得到的波函数的偶极矩函数，线强度进行了数值计算的许多振转带，并与实验值和强度计算使用最新的从头算偶极矩函数进行比较。所得结果为计算HITRAN 2012数据库中卤化氢及其同位素的谱线强度奠定了基础。(C)2013爱思唯尔有限公司保留所有权利。
Knowledge of the infrared transition moments of hydrogen halides, namely HF, HCl, HBr, and HI, is essential for atmospheric, astrophysical, and laser applications. Recently, a new polynomial empirical dipole moment function (DMF) for HCl has been constructed using an efficient approach that involves a direct fit of experimental ro-vibrational intensities [Li et al. J Quant Spectrosc Radiat Transfer 2011;112:1543-50]. In the present study, this method was extended to the use of Fade approximation representations of the DMF and applied to all four hydrogen halides. To carry out the fits, the best available experimental data were collected and critically evaluated. Combining dipole moment functions with the wavefunctions obtained from highly-accurate empirical potential energy curves, line intensities were computed numerically for numerous ro-vibrational bands, and compared with the experimental values and with intensities calculated using the most recent ab initio dipole moment functions. Results obtained in this work form basis for calculating intensities of spectral lines of hydrogen halides and their isotopologues in the HITRAN 2012 database. (C) 2013 Elsevier Ltd. All rights reserved.