非线型三原子分子势能面的Lie代数方法

1.山东大学理论化学研究所,山东,济南,250100

2.山东大学理论化学研究所,山东,济南,250100

3.山东大学理论化学研究所,山东,济南,250100

基金项目: 国家重点实验室基金(9801) 国家自然科学基金(19664033,29773027) 山东省自然科学基金(Y96B03022)

Dynamical Lie Algebra Method for Nonlinear Triatomic Molecule Potential Energy Surface

利用Lie代数方法得到三原子分子的代数Hamiltonian, 通过对光谱数据的拟合确定其展开系数, 再用相干态得到代数Hamiltonian的经典极限, 从而得到三原子分子的势能面. 以H2O分子为例进行了计算, 其理论值与实验结果一致.

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