溶液中CO...CO^+体系相互作用的理论研究

Theoretical studies of the interaction of CO...CO^+ coupling system in the solution

在B3LYP/ 6 - 311+G 水平上利用SCRF方法中的Onsagermodel模型考察了CO…CO+ 体系在两种介质 (水和苯 )中可能存在的相互作用复合物 ,发现由于H2 O与CO+ 之间存在较强的相互作用 ,在水中仅能存在一种稳定结构 ,而在苯溶液中存在三种稳定的复合物。通过消除基函数引起的叠加误差 (BSSE)和零点振动能 (ZPVE)的校正 ,精确求算出三种复合物在两种介质中的相互作用能 ,表明溶剂的性质对复合物的稳定性有着重要的影响。

The possible complexes formed by CO and CO + have been explored in the water and benzene solution using Onsager model within the Self-consistent Reaction Field method at the B3LYP/6-311+G  level. Computations show that there is only a stable complex in water, but three complexes in benzene solution due to the strong interaction between CO + and water. Furthermore the bonding-order among atoms and ChelpG charge populations have also been calculated. Through the corrections of the basis set superposition error (BSSE) and the zero-point vibrational energy (ZPVE), the precise interaction energies of the three complexes have been obtained. The results indicate that the nature of the solvate is crucial for determining the stability of the title complex.