کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
7846460 | 1508612 | 2017 | 18 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Ames-2016 line lists for 13 isotopologues of CO2: Updates, consistency, and remaining issues
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کلمات کلیدی
موضوعات مرتبط
مهندسی و علوم پایه
شیمی
طیف سنجی
پیش نمایش صفحه اول مقاله
چکیده انگلیسی
A new 626-based Ames-2 PES refinement and Ames-2016 line lists for 13 CO2 isotopologues are reported. A consistent ÏRMS = ±0.02 cmâ1 is established for hundreds of isotopologue band origins using the Ames-2 PES. Ames-2016 line lists are computed at 296 K, 1000 K and 4000 K using the Ames-2 PES and the same DMS-N2 dipole surface used previously, with J up to 150, Eâ² up to 24,000 cmâ1 or 18,000 cmâ1 and appropriate intensity cutoffs. The lists are compared to the CDSD-296, CDSD-4000 databases, UCL line lists, and a few recent highly accurate CO2 intensity measurements. Both agreements and discrepancies are discussed. Compared to the old Ames CO2 lists, the Ames-2016 line lists have line position deviations reduced by 50% or more, which consequently leads to more reliable intensities. The line shape parameters in the Ames-2016 line lists are predicted using the newly assigned conventional vibrational polyad quantum numbers for rovibrational levels below 12,000 cmâ1 so the quality of the line shape parameters is similar to that of CDSD or HITRAN. This study further proves that a semi-empirically refined PES (Ames-1 and Ames-2) coupled with a high quality ab initio DMS (DMS-N2 and UCL) may generate IR predictions with consistent accuracy and is thus helpful in the analysis of laboratory spectra and simulations of various isotopologues. The Ames-2016 lists based on DMS-N2 have reached the â¼1% intensity prediction accuracy level for the recent 626 30013-00001 and 20013-00001 bands, but further quantification and improvements require sub-percent or sub-half-percent accurate experimental intensities. The inter-isotopologue consistency of the intensity prediction accuracies should have reached better than 1-3% for regular bands not affected by resonances. Since the Effective Dipole Models (EDM) in CDSD and HITRAN have 1-20% or even larger uncertainties, we show that the Ames lists can provide better alternative IR data for many hard-to-determine isotopologue bands. Comparison at 4000 K suggests that the Ames-4000 K 12C16O2 line list is reliable and consistent within the current cutoffs of Jââ¤â150 and Eâ²Â ⤠24,000 cmâ1, but intensity contributions involving higher energy levels should not be omitted and future computations need to be converged up to at least 32,000 cmâ1 or higher. The remaining issues are discussed regarding the source of energy level discrepancies, intensity underestimations by â¼50% for some weak bands, etc. and also future work.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Quantitative Spectroscopy and Radiative Transfer - Volume 203, December 2017, Pages 224-241
Journal: Journal of Quantitative Spectroscopy and Radiative Transfer - Volume 203, December 2017, Pages 224-241
نویسندگان
Xinchuan Huang (é»æ°å·), David W. Schwenke, Richard S. Freedman, Timothy J. Lee,