Semiempirical potential energy surfaces for the lowest three electronic states of the open-shell complex Br-HF are constructed,based on existing empirical potentials for Kr-HF and Kr-Ne and coupled-cluster electronic structure calcualtions for Br-Ne.Coupled cluster calculations are also described for He-F,Ne-F and Ar-F.Electrostatic interactions that arise from the quadrupole of the Br atom and the permanent multipoles of HF are also included in the Br-HF surfaces.The well depth of the loest adiabatic surface is found to be 670 cm~(-1) at a linear equilibrium geometry.The results of helicity decoupled and full close-coupling calcualtions of the bound states of the complex are also hescribed.The ground state,with total angualr momentum projection quantum number |P|=3/2,is found 435 cm~(-1) below dissociation to Br (~2P_(3/2)+HF (j=0).The lowest-frequency intermolecualr bending and stretching vibrations are predicted around 145 and 211 cm~(-1),respectively.Parity splittings are found to the extremely small for bound states with projection quantum number |P|=3/2.The relevance of the results to recently recorded spectra of Br-HF is discussed.
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机译：基于现有的Kr-HF和Kr-Ne的经验势能以及Br-Ne的耦合簇电子结构计算，构造了开壳复合物Br-HF的最低三个电子态的半经验势能面。还描述了He-F，Ne-F和Ar-F.Br-HF表面还包括由Br原子的四极和HF的永久多极引起的静电相互作用。发现表面在线性平衡几何形状下为670 cm〜（-1）。还描述了螺旋解耦和复合物结合态的完全紧密耦合计算的结果。基态，总角动量投影量子数| P | = 3/2，发现离解为Br（〜2P_（3/2）+ HF（j = 0）以下435 cm〜（-1）。预测了最低频率的分子间弯曲和拉伸振动分别为145和211 cm〜（-1）。对于具有投影量子数| P | = 3/2的束缚态，其极小。讨论了该结果与最近记录的Br-HF光谱的相关性。
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