A very accurate, (HF)₂ potential energy surface (PES) due to Huang et al. (J. Chem. Phys., 150, 154302 (2019)) is used to calculate the energy levels of the HF dimer by solving the nuclear-motion Schrödinger equation using variational program WAVR4. Calculations on an extended range of rotational states show very good agreement with experimental data. In particular the known empirical rotational constants for the ground and some observed excited vibrational states are reproduced with an accuracy of about 50 MHz. This level of accuracy is shown to extend to higher excited inter-molecular vibrational states v and higher excited rotational quantum numbers $(J,K_a)$. These calculations allow the assignment of 3 new J-branches in an HF dimer tunneling-rotation spectra recorded 30 years ago. These branches belong to excited $K_a$ = 4 state of the ground vibrational state, and $K_a$ = 0 states of excited inter-molecular vibrational states.

由 Huang 等人提供的非常准确的 (HF) ₂势能面 (PES)。( J. Chem. Phys. , 150 , 154302 (2019)) 用于通过使用变分程序 WAVR4 求解核运动薛定谔方程来计算 HF 二聚体的能级。对旋转状态扩展范围的计算与实验数据非常吻合。特别是已知的地面经验旋转常数和一些观察到的激发振动状态以大约 50 MHz 的精度再现。这种精度水平被证明可以扩展到更高的激发分子间振动态v和更高的激发旋转量子数$(J,{钾}_{\mathrm{一种}})$. 这些计算允许在30 年前记录的 HF 二聚体隧道旋转光谱中分配 3 个新的J分支。这些分支属于兴奋${钾}_{\mathrm{一种}}$ = 4 地面振动状态，和 ${钾}_{\mathrm{一种}}$ = 0 激发分子间振动状态。