计算~7Li_2振动能级煌振动-转动能级的辛格式矩阵法

Computing the Vibrational and Vibrational-rotational Energy Eigenvalues of ~7Li_2 by the Symplectic Scheme-matrix Algorithm

利用辛格式矩阵法计算了双原子分子7Li2在A1Σ+u态的振动能级和振动-转动能级,并与Ley Koo等的计算结果作了比较.结果显示,辛格式矩阵法是收敛的和可靠的,是计算双原子分子的振动能级和振动-转动能级的合理的数值方法.

This paper presents the symplectic scheme-matrix algorithm for solving the vibrational and vibrational-rotational energy eigenvalues of ()~7Li2 in A^1Σ^+u state, and compares the computed results with the results calculated by Ley-Koo et al.. The results show that our method is convergent and reliable, and it is a reasonable method for computing the vibrational and vibrational-rotational energy eigenvalues of diatomic molecules. Since the symplectic scheme-matrix algorithm transforms the question of the solution of the radical equation of the diatomic molecules into that of the eigenvalues of the real tridiagonal symmetric matrix, it is more simple and needs smaller computer memory and less computing time compared with the method of expanding eigenfunctions of diatomic molecules used by Ley-Koo et al.