Ab initio Study on the Geometry and Isomerization of HAlLiF

1 Introduction The geometries, isomerization and chemical reactivity of lithium halocarbenoids(CHFLi), F-Li-silylenoids (SiHFLi) and F-Li-nitrenes have been extensivelyinvestigated theoretically, and they also begin to attract attention experimentally.HAlLiF is the analogue of carbenoids for Al atom, and may have similar geometriesand potentiality to be used in chemical synhesis. However, to our knowledge, nosuch study on HAlLiF has been reported. In the present work, the geometries andisomerization of HAlLiF are investigated for the first time by using ab initio method.