Semi-empirical 12C16O2 IR line lists for simulations up to 1500 K and 20,000 cm-1

被引:71
作者
Huang, Xinchuan [1 ]
Freedman, Richard S. [1 ]
Tashkun, Sergey A. [3 ]
Schwenke, David W. [2 ]
Lee, Timothy J. [2 ]
机构
[1] SETI Inst, Mountain View, CA 94043 USA
[2] NASA, Ames Res Ctr, Moffett Field, CA 94035 USA
[3] SB RAS, VE Zuev Inst Atmospher Opt, Tomsk 634021, Russia
关键词
(CO2)-C-12-O-16; Infrared line list; High temperature; Theoretical spectroscopy; High energy; RESOLUTION TRANSMISSION MEASUREMENTS; HIGH-TEMPERATURE; CARBON-DIOXIDE; CO2; INTENSITIES; NIGHTSIDE; WAVE;
D O I
10.1016/j.jqsrt.2013.05.018
中图分类号
O43 [光学];
学科分类号
070207 ; 0803 ;
摘要
New semi-empirical Infrared (IR) line lists for (CO2)-C-12-O-16, Ames-296 K and Ames-1000 K, have been computed using a newly updated ab initio CCSD(T)/aug-cc-pVQZ dipole moment surface (denoted DMS-N2) and an empirically refined potential energy surface (Ames-1). J=0-150 rovibrational levels are computed up to 30,000 cm(-1), and related transitions are cut off at 1E-42 cm molecule(-1) (296 K) and 1E-36 cm molecule(-1) (1000 K). These are the first line lists available to cover reliably the energy region as high as similar to 20,000 cm(-1). Recent experimental data at 1.1 mu m has confirmed the predicted intensities for the 50013-00001 and 50014-00001 band transitions have better than 90% agreement. Comparisons are made against the Wattson 750 K line list and HITEMP/HITRAN at 300 K, 500 K, 725 K, 1000 K, 1500 K, 2000 K and 3000 K. The temperature dependence and accuracy of the new Ames-296 K/1000 K line lists are investigated and we claim both line lists are capable of providing reliable opacities up to 18,00023,000 cm(-1), while the highest applicable wavenumber range drops as T rises. We suggest caution is used for T> 1000 K simulations. Comparison to recent experiments at 1000 K, 1550 K and 1773 K shows that the Ames-1000 K line list and HITEMP perform similarly in the 3200-3800 cm(-1) and 4600-5200 cm-1 ranges. In the 2000-2100 cm(-1) range, Ames-1000 K yields better agreement relative to experiment. Existing problems and possible future solutions in the new Ames-296 K/1000 K line lists for line positions and intensities are also discussed. (C) 2013 Elsevier Ltd. All rights reserved.
引用
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页码:134 / 146
页数:13
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