Line lists for H218O and H217O based on empirical line positions and ab initio intensities
Line lists for H218O and H217O based on empirical line positions and ab initio intensities
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DOI：
10.1016/j.jqsrt.2012.02.023
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发表时间：
2012-07-01
影响因子：
2.3
通讯作者：
Tennyson, Jonathan
中科院分区：
文献类型：
--
作者：
Lodi, Lorenzo;Tennyson, Jonathan
提出了同位素取代水的新行列表。大多数线的位置计算实验确定的能量水平，而所有的线强度计算使用从头计算的偶极矩表面。实验能级不可用的跃迁使用计算的线位置。这些线列表覆盖范围为0.05-20 000 cm（-1），比标准数据库提供的线列表更完整，可能更准确。包括在296 K下强度（按同位素丰度缩放）大于10（-29）cm/分子的所有线，由源自纯转动跃迁的较弱线增强。最终的线路表包含39 918条（H2O）-O-18线路和27 546条（H2O）-O-17线路，并以标准HITRAN格式显示。实验测定的（H2O）-O-18和（H2O）-O-17谱线位置的数量分别为32970（占总数的83%）和17073（62%），在这两种情况下，平均估计不确定度为2 × 10（-4）cm（-1）。对于（H2O）-O-18和（H2O）-O-17，在估计不确定度为1%的情况下，从头算谱线强度的数量分别为16 621（42%）和13 159（48%）。(C)2012爱思唯尔有限公司保留所有权利。
New line lists for isotopically substituted water are presented. Most line positions were calculated from experimentally determined energy levels, while all line intensities were computed using an ab initio dipole moment surface. Transitions for which experimental energy levels are unavailable use calculated line positions. These line lists cover the range 0.05-20 000 cm(-1) and are significantly more complete and potentially more accurate than the line lists available via standard databases. All lines with intensities (scaled by isotopologue abundance) greater than 10(-29) cm/molecule at 296 K are included, augmented by weaker lines originating from pure rotational transitions. The final line lists contain 39 918 lines for (H2O)-O-18 and 27 546 for (H2O)-O-17 and are presented in standard HITRAN format. The number of experimentally determined (H2O)-O-18 and (H2O)-O-17 line positions is, respectively, 32 970 (83% of the total) and 17 073 (62%) and in both cases the average estimated uncertainty is 2 x 10(-4) cm(-1). The number of ab initio line intensities with an estimated uncertainty of 1% is 16 621 (42%) for (H2O)-O-18 and 13 159 (48%) for (H2O)-O-17. (C) 2012 Elsevier Ltd. All rights reserved.