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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 2个扭曲的氢键的五元环结构
The hydrogen bonding between H2S and HO2 radicals was studied by B3LYP / 6 31 1 + + G method. Three energy minima were found. At the same time, the vibration frequency of H2 S · HO2 was analyzed. Calculations predicted that the configuration of the smallest integral of the energy as a five-membered ring structure with two twisted hydrogen bonds