Syme Anna-Maree, McKemmish Laura K
School of Chemistry, University of New South Wales, 2052 Sydney, Australia.
Mon Not R Astron Soc. 2020 Nov;499(1):25-39. doi: 10.1093/mnras/staa2791. Epub 2020 Sep 12.
The cyano radical (CN) is a key molecule across many different factions of astronomy and chemistry. Accurate, empirical rovibronic energy levels with uncertainties are determined for eight doublet states of CN using the marvel (Measured Active Rotational-Vibrational Energy Levels) algorithm. 40 333 transitions were validated from 22 different published sources to generate 8083 spin-rovibronic energy levels. The empirical energy levels obtained from the marvel analysis are compared to current energy levels from the mollist line list. The mollist transition frequencies are updated with marvel energy level data which brings the frequencies obtained through experimental data up to 77.3 per cent from the original 11.3 per cent, with 92.6 per cent of the transitions with intensities over 10 cm molecule at 1000 K now known from experimental data. At 2000 K, 100.0 per cent of the partition function is recovered using only marvel energy levels, while 98.2 per cent is still recovered at 5000 K.
氰基自由基(CN)是天文学和化学众多不同领域中的关键分子。利用marvel(测量的转动-振动能级)算法确定了CN的八个双重态的精确、带有不确定性的经验转动-振动能级。从22个不同的已发表来源验证了40333条跃迁,以生成8083个自旋-转动-振动能级。将marvel分析得到的经验能级与mollist谱线列表中的当前能级进行比较。用marvel能级数据更新了mollist跃迁频率,这使得通过实验数据获得的频率从原来的11.3%提高到了77.3%,在1000K时强度超过10cm⁻¹分子⁻¹的跃迁中有92.6%现在可从实验数据得知。在2000K时,仅使用marvel能级就能恢复100.0%的配分函数,而在5000K时仍能恢复98.2%。