用B样条函数计算氢分子离子的能级和波函数

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.     

Investigation of Angular Dependence of Strong-Field Tunneling Ionization for Asymmetric Diatomic Molecule HeH~(2+)

We determine the structure parameters for the asymmetric heteronuclear diatomic molecule HeH 2+ at several internuclear distances with the molecular wavefunctions obtained by solving the time-independent Schr¨odinger equation with B-spline basis.Then the angular dependence of strong-field ionization rates of HeH 2+ are investigated with the molecular tunneling ionization theory.We show that the shape of several lowly excited states(i.e.2pσ,2pπ,3dδ) for HeH 2+ are reflected in the orientation dependent ionization rates very well,however,the angle-dependent ionization rate fails to follow the angular distribution of the asymptotic electron density for the ground state 1sσ.We also show that the internuclear distance dependent ionization probabilities are in a good agreement with the more accurate result obtained from the numerical solution of the time-dependent Schro¨dinger equation.