羟基水团簇OH^n(H_2O)_3(n=0,±1)的比较研究

Comparative study of the structures and properties of OH^n(H_2O)_3(n=0,±1) clusters

使用粒子群优化算法结合从头算方法得到了羟基水团簇OH^n(H_2O)_3(n=0,±1)的低能结构,并对考虑零点能后最稳定的团簇的成键、分子轨道和红外性质进行了对比研究.对最高占据轨道进行键序分析表明:阴离子团簇中的外来电子占据了羟基中的氧原子的空轨道,自由基型团簇中的部分电子从水分子转移到了羟基上,阳离子团簇中形成了很强的氧氧键.对这些团簇的红外谱进行了计算和分析,这将为相关实验提供理论参考.

Isomers of the water clusters OH^n(H2O)3(n=0,±1)were predicted using the particle swarm optimization method in combination with ab initio first principles calculation.The structures,bonding properties,molecular orbitals and infrared spectra of these isomers were detailedly investigated.Analyses on the highest occupied molecular orbitals and fuzzy bond orders of these isomers reveal that the extra electron in the anionic isomer fills the empty orbital of the oxygen atom of the OH-fragment.In the radical isomer,some electrons transfer from the water molecule to the OH radical.Strong oxygen-oxygen bond was formed in the cationic isomer.Infrared spectra of them were simulated and discussed to provide a guidance for the related experiments.