ExoMol line lists - XV. A new hot line list for hydrogen peroxide
ExoMol line lists - XV. A new hot line list for hydrogen peroxide
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ExoMol 系列列表 - XV。
DOI：
10.1093/mnras/stw1295
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发表时间：
2016
影响因子：
4.8
通讯作者：
Al-Refaie A
中科院分区：
文献类型：
--
作者：
Al-Refaie A
过氧化氢，H216 O2，适用于温度高达T = 1250 K的计算线列表。构造了一个半经验的高精度势能面，并以从头算偶极矩面为输入，计算了750万个转动-振动态和约200亿个跃迁，其中转动激发的Einstein-A系数高达J = 85。由此得到的APTY谱线列表对于6000 cm−1（λ < 1.67 μm）以下的波数和1250 K以下的温度是完整的。室温下的光谱进行了比较，实验室测量和数据，目前可在HITRAN数据库和文献。我们与文献中谱线位置的均方根为0.152 cm-1，绝对强度的一致性优于10%。完整的行列表可从CDS数据库以及www.exomol.com获得。
A computed line list for hydrogen peroxide, H216O2, applicable to temperatures up toT= 1250 K is presented. A semi-empirical high-accuracy potential energy surface is constructed and used with anab initiodipole moment surface as inputtroveto compute 7.5 million rotational-vibrational states and around 20 billion transitions with associated Einstein-Acoefficients for rotational excitations up toJ= 85. The resulting APTY line list is complete for wavenumbers below 6000 cm−1(λ < 1.67 μm) and temperatures up to 1250 K. Room-temperature spectra are compared with laboratory measurements and data currently available in the HITRAN data base and literature. Our rms with line positions from the literature is 0.152 cm−1and our absolute intensities agree better than 10 per cent. The full line list is available from the CDS data base as well as at www.exomol.com.