关键词: 碳烯, 分子轨道理论, 过渡态理论, 电荷分布, 构型, 势垒, 偶极矩, 解析, 梯度算法

The main characters of the potential energy surface of carbenoid H2C:CLiF (I) have been studied by RHF/STO-3G gradient method. Four equilibrium states and their isomerization transition states are located. Energies of the equilibrium structures are in the order of II (a 3-membered ring form) < III (a 4-membered ring form) < I (s-complex) < I (p-complex). II is predicted to be the form in which the compound exists and takes part in reactions. The dipole moments, Mulliken populations, and frontier MOs are also given and analyzed.

Key words: CARBENE, MOLECULAR ORBITAL THEORY, TRANSITION STATE THEORY, CHARGE DISTRIBUTION, CONFIGURATION, POTENTIAL BARRIER, DIPOLE MOMENTS, ANALYTIC, GRADIENT ALGORITHM