| Abstract: | Using geometrical optimization and DFT method at the B3LYP/6-311 G (3df,3pd) level, four equilibrium geometries and one transition state of GeH2LiCl were identified, and the structures at the MP2/6-311 G(3df,3pd) level were calculated simultaneously. We also studied the solvent effects on the structures of Germylenoid GeH2LiCl at the B3LYP/6-311 G (3df,3pd) level. The two more stable forms are suggested to be the p-complex and three-membered ring. The vibrational frequencies and infrared intensities were computed at the B3LYP/6-311 G (3df,3pd) level. |
