Exomol分子线列表VI：氮化磷的高温线列表
Exomol molecular line lists VI: A high temperature line list for Phosphorus Nitride
摘要：
计算了$^{31}$ P $^{14}$ N和$^{31}$ P $^{15}$ N基态的转动振动谱线.使用经验势能曲线产生的线列表，该经验势能曲线通过与文献中可用的实验跃迁频率拟合而获得，并结合精确的高水平\textit{ab initio}偶极矩曲线。在这些计算中，使用程序DPotFit和LEVEL~8.0。新谱线表与实验波数的均方根误差为0.004 cm $^{-1}$。谱线列表覆盖了0- 51000 cm $^{-1}$的频率范围，每条谱线包含近700~000条谱线，最大振动能级为$v$ =66，最大转动能级为$J$ =357。它们应适用于大的温度范围，至少可达5000~K。这些新的谱线列表用于模拟PN在一系列温度下的光谱，并存放在斯特拉斯堡数据中心。这项工作是ExoMol项目的一部分。
英文摘要：
Accurate rotational-vibrational line lists for $^{31}$P$^{14}$N and $^{31}$P$^{15}$N in their ground electronic states are computed. The line lists are produced using an empirical potential energy curve obtained by fitting to the experimental transition frequencies available in the literature in conjunction with an accurate, high level \textit{ab initio} dipole moment curve. In these calculations the programs DPotFit and LEVEL~8.0 were used. The new line lists reproduce the experimental wavenumbers with a root-mean-square error of 0.004~cm$^{-1}$. The line lists cover the frequency range 0--51000 cm$^{-1}$, contain almost 700~000 lines each and extend up to a maximum vibrational level of $v$=66 and a maximum rotational level of $J$=357. They should be applicable for a large range of temperature up to, at least, 5000~K. These new line lists are used to simulate spectra for PN at a range of temperatures and are deposited in the Strasbourg data centre. This work is performed as part of the ExoMol project.
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