摘要
用B3LYP/6 31 1 + +G 方法研究了H2 S与HO2 自由基之间的氢键。发现了三个能量极小点。同时做了H2 S·HO2 的振动频率分析。计算预测了能量整体最小点的构型为带有
The hydrogen bonding between the hydrogen sulfide and the hydroperoxyl radical has been studied using the UB3LYP/6-311++G^(**) methods. Three low-lying minima were found. The estimate of the H (2)S·HO (2) vibrational frequencies are also made. The structure which has a five-membered ring like structure with two distorted hydrogen bonds is predicted to be the global minimum.
出处
《青岛科技大学学报（自然科学版）》
CAS
2004年第4期296-299,共4页
Journal of Qingdao University of Science and Technology:Natural Science Edition
关键词
密度泛函理论
氢键
硫化氢
HO2自由基
density functional theory
hydrogen bonding
hydrogen sulfide
hydroperoxy radical
