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利用ab initio方法研究了羟基自由基(HO~·)与水分子相互作用能,并与二聚水分子做了对照研究。用6-31G~*基组加二级Moller-Plesset微扰计算,发现HO~·与H_2O之间的作用能7.55kcal/mol大于水分子-水分子之间的作用能6.96 kcal/mol。
The ab initio method was used to study the interaction energy of hydroxyl radical (HO ~ ·) with water molecules and compared with dimeric water molecules. Using the 6-31G ~ * basis set and the second-order Moller-Plesset perturbation calculation, it was found that the interaction between HO ~ · H_2O and H_2O was 7.55 kcal / mol and the interaction between water molecules and water molecules was 6.96 kcal / mol.