ExoMol行列表-- XXII。1200 K以下硅烷的旋振光谱
ExoMol line lists -- XXII. The rotation-vibration spectrum of silane up to 1200 K
摘要：
本文提出了一个变分计算的$^{28}$ SiH $_4$转动振动谱线表，适用于温度高达$T=1200\,$ K的情况。称为OY 2 T的行列表考虑了在波数范围$0$- $5000\,$ cm $^{-1}$（波长$λ> 2\,μ$ m）中具有高达$J=42$的旋转激发的跃迁。在610万个能级之间计算了不到627亿次跃迁。振转计算利用了一个新的“光谱”的势能面确定的经验细化到1452实验得出的能量水平高达$J=6$，和以前报道的\textit{ab initio}偶极矩表面。硅烷的温度依赖性的配分函数，OY 2 T线列表格式，和OY 2 T线列表的温度依赖性进行了讨论。与PNNL光谱库和其他实验来源的比较表明，OY 2 T线列表是强大的，能够准确地再现较弱的强度功能。完整的行列表可从ExoMol数据库和CDS数据库获得。
英文摘要：
A variationally computed $^{28}$SiH$_4$ rotation-vibration line list applicable for temperatures up to $T=1200\,$K is presented. The line list, called OY2T, considers transitions with rotational excitation up to $J=42$ in the wavenumber range $0$--$5000\,$cm$^{-1}$ (wavelengths $λ> 2\,μ$m). Just under 62.7 billion transitions have been calculated between 6.1 million energy levels. Rovibrational calculations have utilized a new `spectroscopic' potential energy surface determined by empirical refinement to 1452 experimentally derived energy levels up to $J=6$, and a previously reported \textit{ab initio} dipole moment surface. The temperature-dependent partition function of silane, the OY2T line list format, and the temperature dependence of the OY2T line list are discussed. Comparisons with the PNNL spectral library and other experimental sources indicate that the OY2T line list is robust and able to accurately reproduce weaker intensity features. The full line list is available from the ExoMol database and the CDS database.
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