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本文利用多原子分子振动力场的模型势函法对H_3~+O和H_3~+O(H_2O)_n(n=1～3)阳离子的振动力场作了理论计算,并对其光谱频率进行了预测.H_3~+O和H_9~+O_4的振动频率的结果优于从头算梯度法的结果.本文首次给出了H_5~+O_2、H_7~+O_3伸缩振动频率的理论预测值.
In this paper, the vibration potential field of H_3 ~ + O and H_3 ~ + O (H_2O) _n (n = 1 ~ 3) cations is modeled using the model potential function method of polyatomic molecular vibration force field. The results show that the vibrational frequencies of H_3 ~ + O and H_9 ~ + O_4 are better than the ab initio gradient method.The theoretical predictions of the stretching vibration frequencies of H_5 ~ + O_2 and H_7 ~ + O_3 are given for the first time.