Lithium bond structures of H_nY (n=2, 3; Y=O, S, N)… LiNH_2 and the abnormal blue shift of N―Li bond

来源：Chinese Science Bulletin, 2008, (20): 3151-3158.

• LiNH2
• blue shift lithium bond
• NBO
• bond order analysis LiNH2
• blue shift lithium bond
• NBO
• bond order analysis

The optimized geometries of the complexes between HnY (n=2, 3; Y=O, S, N) and LiNH2 have been calculated at the B3LYP/6-311 G** and MP2/6-311 G** levels. Three stable complexes were obtained. Frequency analysis showed that the enlarged 2N―4Li presents the abnormal blue shift in three complexes. Th...