论文标题
高温旋转振动频谱和旋转聚类（SIH $ _2 $）
The high-temperature rotation-vibration spectrum and rotational clustering of silylene (SiH$_2$)
论文作者
论文摘要
提出了电子接地状态的旋转振动线列表（$ \ tilde {x}^{1} a_ {1} $的sih $ _2 $的a_ {1} $。该行列表名为CATS，适用于最高2000 K的温度，并覆盖WaveNumber范围0-10,000 cm $^{ - 1} $（波长$> 1.0 $ $ $ $ $ $ $ m $ m），其旋转激发最多$ J = 52美元。超过3.1亿个在593 804之间的过渡已经通过新的经验精制的势能表面进行了计算，这些势能表面通过将$ j \ leq 5 $和新计算的高级初始偶极偶极力矩表面改进到75个经验项值确定。这是SIH $ _2 $的第一个全面的高温线列表，预计将有助于对血浆物理学，工业过程和可能的天文检测进行研究。此外，我们研究了SIH $ _2 $的光谱中旋转能级聚类的现象。 CATS行列表可从Exomol数据库（www.exomol.com）和CDS数据库中获得。
A rotation-vibration line list for the electronic ground state ($\tilde{X}^{1}A_{1}$) of SiH$_2$ is presented. The line list, named CATS, is suitable for temperatures up to 2000 K and covers the wavenumber range 0 - 10,000 cm$^{-1}$(wavelengths $>1.0$ $μ$m) for states with rotational excitation up to $J=52$. Over 310 million transitions between 593 804 energy levels have been computed variationally with a new empirically refined potential energy surface, determined by refining to 75 empirical term values with $J\leq 5$ and a newly computed high-level ab initio dipole moment surface. This is the first, comprehensive high-temperature line list to be reported for SiH$_2$ and it is expected to aid the study of silylene in plasma physics, industrial processes and possible astronomical detection. Furthermore, we investigate the phenomenon of rotational energy level clustering in the spectrum of SiH$_2$. The CATS line list is available from the ExoMol database (www.exomol.com) and the CDS database.
