水的非线性振动能谱的自陷理论计算

用非线性自陷方程的动力学理论计算了水分子、液体水和水蒸汽等的ＯＨ和ＨＯＨ键的非线性振动的量子振动能谱，所得结果与实验值符合得较好，也比简正模式和局域模式的结果较好． 关键词：

CALCULATION FOR QUANTUM ENERGY LEVELS OF NONLINEAR VIBRATION OF WATER MOLECULES BY SELF TRAPPING THEORY

In this paper, the quantum energy levels and the level's splitlings of the first exciting state and the second exciting states generated by OH and HOH stretching vibrations of water molecules and vapour and liquid water have been studied by a new self-trapping dynamical theory and the quantized perturbation theory in weak disperse limit. The results obtained are consistent with experimental data, and are better as compared with that of normal model and the localized model. Thus, this method of self-trapping theory is found to be a good method for calculating quanturn vibrational levels of molecules.