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在键长 -键角坐标下 ,精确求解 SO2 的核振动方程 ,并通过与实验数据比较来优化势能参数 ,由所得势能面计算得到 3 8个振动能级 ,与实验值相比 ,均方根误差为 0 .93 cm-1.计算了3 4SO2 的部分振动能级以及 3 2 SO2 的 J=6以下的部分振动能级 ,所得结果均与实验值较为吻合
Under the bond length-bond coordinate, the nuclear vibration equation of SO2 was solved exactly and compared with the experimental data to optimize the potential parameters. From the obtained potential energy surface, 38 vibrational levels were calculated. Compared with the experimental data, the root mean square The error was 0.93 cm-1. The partial vibrational energy levels of 34SO2 and the partial vibrational levels of 3 2 SO2 below J = 6 were calculated, and the results were in good agreement with the experimental values