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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.
Calculations:
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.