摘要
The structures of silylenoid H_2SiLiCl have been studied by RHF/3-21G gradient method. Three equilibrium states and two isomerization transition states are located. The electronic energy, Mulliken populations, dipole moments and frontier molecular orbitals (FMO) of every structure and the isomeric barriers are also given and analyzed. Further single point calculations on the 3-21G optimum geometries were performed using 6-21G basis set. The calculations show that three-membered ring structure of H_2SiLiCl is the most stable and detectable, and the 'classical' tetrahedral form is not the local minimum on the potential energy surface.
The structures of silylenoid H<sub>2</sub>SiLiCl have been studied by RHF/3-21G gradient method. Three equilibrium states and two isomerization transition states are located. The electronic energy, Mulliken populations, dipole moments and frontier molecular orbitals （FMO） of every structure and the isomeric barriers are also given and analyzed. Further single point calculations on the 3-21G optimum geometries were performed using 6-21G basis set. The calculations show that three-membered ring structure of H<sub>2</sub>SiLiCl is the most stable and detectable, and the "classical" tetrahedral form is not the local minimum on the potential energy surface.
