Ba_r和B（Ar）_2配合物的结构和电子激发光谱的理论与实验研究
A collaborative theoretical and experimental study of the structure and electronic excitation spectrum of the BAr and B(Ar)2 complexes
摘要：
我们报道了BAr 2团簇中3s <-2p跃迁的研究结果。在超声膨胀的B原子夹带在Ar中，在高光束源背衬压力，我们观察到几个功能的荧光激发光谱，不能分配到BAr硅藻。使用BAr（X，B）势能曲线，再现我们的实验观察到这个分子和Ar-Ar相互作用势，我们采用成对添加剂模型，随着变化和扩散的核运动的蒙特卡罗处理，以确定最低振动态的BAr 2集群。随后的模拟的荧光激发光谱再现几乎定量的最强的功能，在我们的实验光谱不分配到BAR。由于BAr（B2 Sigma+）势能曲线中的势垒，BAr 2团簇中的3s <-2p跃迁被预测为具有不对称的轮廓，正如实验所发现的那样。
英文摘要：
We report the investigation of the 3s <- 2p transition in the BAr2 cluster. In a supersonic expansion of B atoms entrained in Ar, at high beam source backing pressures we observe several features in the fluorescence excitation spectrum which cannot be assigned to the BAr diatom. Using BAr(X, B) potential energy curves which reproduce our experimental observations on this molecule and an Ar-Ar interaction potential, we employ a pairwise additive model, along with variational and diffusion Monte-Carlo treatments of the nuclear motion, to determine the lowest vibrational state of the BAr2 cluster. A subsequent simulation of the fluorescence excitation spectrum reproduces nearly quantitatively the strongest feature in our experimental spectrum not assignable to BAr. Because of the barrier in the BAr(B 2Sigma+) potential energy curve, the 3s <- 2p transition in the BAr2 cluster is predicted to have an asymmetric profile, as is found experimentally.
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