Computational Spectroscopy of Lithium Boride

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lithium boride is a lithium-boron compound which is known to be a candidate for additives in solid hydrogen rocket fuel. It consists of electronegative boron atoms surrounding positively charged lithium atoms and has a chemistry that can be very different from that of pure lithium clusters. The aggregation energy of mixed boron-lithium clusters is around 6 or 7 times that of pure lithium clusters. Interestingly, boron-lithium clusters with more than one boron atom are not stable but rather form nonclassical structures that are quite different from the covalent crystals of pure lithium.


In support of the experimental work in the High Energy Density Matter (HEDM) program at the Air Force’s Phillips Laboratory, computational spectroscopy for lithium boride was conducted. Internally contracted multireference configuration-interaction calculations were used to study a wide range of electronic states dissociating to separated-atom limits below about 30000c. Potential-energy curves, transition moments, and spectroscopic constants were reported for the upper and lower states involved in transitions. Moreover, extrinsic in-gap states were also studied. The P state of the molecule has an unusually low energy, which makes it possible to observe transitions from this state with a corona-excited supersonic expansion.