【作者】 贾敏；

【导师】 衣汉威；

【作者基本信息】 长春理工大学 ， 原子与分子物理， 2007， 硕士

【摘要】 本文研究了有限差分法应用于双原子分子振动和振动-转动能级以及Frank-Condon因子的量子力学计算的方法。我们采用了Morse势为模型势，用有限差分法计算出了双原子分子⁷Li₂的纯振动和振动-转动能量本征值和波函数以及Frank-Condon因子。 在此基础上，对HF分子的振动能级进行了数值计算并且通过拟合得到了HF分子的光谱项，我们还选取了不同的势函数计算了一些双原子分子的离解能同时与其它近似方法以及实验结果进行了详细的比较，结果表明将有限差分法应用于双原子分子振动和振动-转动能级的量子力学计算是方便可行的，计算结果令人满意，表明有限差分法是非常有效的，并且具有优越性。更多还原

【Abstract】 A Finite-Difference method applied in the quantum calculation in quantum mechanics for the vibrational and vibrational -rotational and Frank-Condon factors of diatomic molecular is studied. Vibrational and vibrational-rotational energy eigenvalues and Frank-Condon factors for ⁷Li₂ have been calculated based on Morse potential energy function in terms of introducing Finite-difference method.The Vibration levels of HF are numerically calculated based on its potential energy functions. The dissociation energies and of some diatomic molecules have been calculated, spectral items are calculated by fitting, and the results are compared with another method also are compared with experimental results. It is effective and feasible to apply the Finite-Difference method in the quantum mechanics calculation for the vibration and vibration-rotational of diatomic molecular and the numerical results are consistent with result by other methods. The results are satisfactory, it is shows that and Finite-difference method are effective and have advantage.更多还原