水的非线性振动能谱的自陷理论计算

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

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．

Abstract In this paper, the quantum energy levels and the level’s splitlings of the firstexciting state and the second exciting states generated by OH and HOH stretchingvibrations of water molecules and vapour and liquid water have been studied by anew self.trapping dynalnical theory and the quantized perturbation theory in weakdisperse limit.The results obtained are consistent witb experimental data,and arebetter as compared with that of normal model and the localized model.Thus,thismethod of self-trapping theory is found to be a good method for calculaling quan-tum vibrational levels of molecules.