【摘要】 本文用解析梯度和 RHF/STO-3G 方法研究了锂卤类卡宾 H₂C=CLiF 势能面的主要特征,得到了四种平衡构型及其异构化的过渡态构型.平衡构型的能量按三元环构型、四元环构型、σ-配合物构型和 p-配合物构型的顺序递增.文中分析了各构型的特点,给出了偶极矩、电荷分布和前线分子轨道,并对该类卡宾的化学反应性质进行了讨论.更多还原

【Abstract】 The main characters of the potential energy surface of carbenoid H₂C=CLiF havebeen studied by RHF/STO-3G gradient method.Four equilibrium states and theirisomerization transition states are located.Energies of the equilibrium structures arein the order of 1（in 3-membered ring form）<3（in 4-membered ring form）<2（σ-complex）<4（p-complex）.1 is predicted to be the form in which H₂C=CLiF exsistsand takes part in reactions.The dipole moments,Mulliken populations and frontiermolecular orbitals are also given and analyzed.更多还原