用B样条函数计算氢分子离子的能级和波函数

Calculation of energy levels and wavefunctions of hydrogen molecular ion using B-splines function

采用B样条函数展开方法数值求解了氢分子离子的定态薛定谔方程,计算了不同核间距时氢分子离子的基态和第一激发态的能级,结果表明,将氢分子离子的核位置作为B样条函数的节点,即使对较大的核间距,基态和第一激发态的能级值仍可达到很高的精度,所得基态径向波函数与用GAUSSIAN化学软件计算的结果符合得很好.

Energy levels and wavefunctions of the ground state and the first excited state of hydrogen mo lecular ion are calculated by solving stationary Schrddinger equation with Bsplines functions. By adop ting nuclear positions as knots of Bsplines basis, high accurancy of energy levels of the ground state and the first excited state for hydrogen molecular ion can be reached even for the larger internuclear separa tions, and our l dependent radial wavefunctions of the ground state are in a good agreement with those computated from GAUSSIAN chemistry software.