ExoMol line lists - VIII. A variationally computed line list for hot formaldehyde
ExoMol line lists - VIII. A variationally computed line list for hot formaldehyde
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ExoMol 系列列表 - VIII。
DOI：
10.1093/mnras/stv091
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发表时间：
2015
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
甲醛，H212 C16 O，适用于温度高达T = 1500 K的计算线列表。一个经验势能和从头计算偶极矩表面被用来作为输入的核运动programtrove。由此产生的线列表，称为AYTY，包含1030万个旋转振动状态和大约100亿个跃迁频率。对于波数低于10 000 cm-1且旋转激发高达J = 70的情况，每个跃迁包括相关的爱因斯坦-A系数和绝对跃迁强度。室温光谱与实验室的测量和目前可在HITRAN数据库中的数据进行了比较。这些光谱与实验光谱非常吻合，突出了HITRAN数据的差距和局限性。完整的行列表可从CDS数据库以及www.exomol.com获得。
A computed line list for formaldehyde, H212C16O, applicable to temperatures up toT= 1500 K is presented. An empirical potential energy and ab initio dipole moment surfaces are used as the input to the nuclear motion programtrove. The resulting line list, referred to asAYTY, contains 10.3 million rotational-vibrational states and around 10 billion transition frequencies. Each transition includes associated Einstein-Acoefficients and absolute transition intensities, for wavenumbers below 10 000 cm−1and rotational excitations up toJ= 70. Room-temperature spectra are compared with laboratory measurements and data currently available in the HITRAN data base. These spectra show excellent agreement with experimental spectra and highlight the gaps and limitations of the HITRAN data. The full line list is available from the CDS data base as well as at www.exomol.com.