ExoMol：亚膦烯（PH）在其$X\,{}^3Σ^-$和$a\,{}^1Δ$电子状态下的旋转振动谱线列表
ExoMol line list XXXIV: A Rovibrational Line List for Phosphinidene (PH) in its $X\,{}^3Σ^-$ and $a\,{}^1Δ$ Electronic States
摘要：
计算了次膦$^{31}$ PH的基态（$X$ $^3Σ^-$）和第一激发态（$a$ $^1Δ$）的旋振电子谱线。该线表是专为研究温度高达4000 K的系外行星和冷恒星大气而设计的。经验和从头算数据的组合被用来产生的线列表：势能曲线（PEC）拟合使用实验跃迁频率，这些过渡再现的均方根误差为0.01厘米$^{-1}$。核薛定谔方程的解是用这些PEC加上玻恩-奥本海默修正项和自旋分裂修正项得到的。谱线强度和Einstein $A$系数用从头算偶极矩曲线（DMC）$X$ - $X$和$a$ - $a$计算.得到的Laty线列表，其中包含65055转换2528 rovibronic状态高达24500 cm $^{-1}$和$J=80$用于模拟在一定温度范围内的发射和吸收光谱。行列表以电子形式在CDS和ExoMol数据库中提供。
英文摘要：
A rovibronic line list for the ground ($X$ $^3Σ^-$) and first excited ($a$ $^1Δ$) states of phosphinidene, $^{31}$PH, is computed. The line list is designed for studies of exoplanetary and cool stellar atmospheres with temperatures up to 4000 K. A combination of empirical and ab initio data are used to produce the line list: potential energy curves (PECs) are fitted using experimental transition frequencies; these transitions are reproduced with a root mean square error of 0.01 cm$^{-1}$. The nuclear Schrödinger is solved using these PECs plus Born-Oppenheimer and spin splitting correction terms. Line intensities and Einstein $A$ coefficients are computed using ab initio Dipole Moment Curves (DMC) $X$-$X$ and $a$-$a$. The resulting LaTY line list, which contains 65055 transitions for 2528 rovibronic states up to 24500 cm$^{-1}$ and $J=80$ is used to simulate spectra in emission and absorption at a range of temperatures. The line list is made available in electronic form at the CDS and ExoMol databases.
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