Using gcomctrical optimization and DFT mcthod at thc B3LYP/6-311＋＋G （3dt,3pd） level, four equilibrium geometries and one transition state of GeHeLiCl were identified, and the structures at the MP2/6-311＋3G（3df,...Using gcomctrical optimization and DFT mcthod at thc B3LYP/6-311＋＋G （3dt,3pd） level, four equilibrium geometries and one transition state of GeHeLiCl were identified, and the structures at the MP2/6-311＋3G（3df,3pd） level were calculated simultaneously. We also sludied the solvent effects on the structures of Germylenoid GeH,LiCl at the B3LYP/6-311＋＋G （3dt,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.展开更多
基金Supported by the Natural Science Foundation of Shandong Province (No. Y2003B03, Y2006B42) the Doctoral Foundation of Shandong Province (No. 2004BS04011)
文摘Using gcomctrical optimization and DFT mcthod at thc B3LYP/6-311＋＋G （3dt,3pd） level, four equilibrium geometries and one transition state of GeHeLiCl were identified, and the structures at the MP2/6-311＋3G（3df,3pd） level were calculated simultaneously. We also sludied the solvent effects on the structures of Germylenoid GeH,LiCl at the B3LYP/6-311＋＋G （3dt,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.
