摘要
An accurate one-centre method for the hydrogen molecule ion is tested. The slow convergence and singularities at the nuclear positions that are problems in the general one-centre method axe solved well by employing the optimal radial and angular B-spline basis. Therefore, the accuracy of the one-centre method is improved observably. For the ground state of the H2^＋ in the free field, 7 ×10^-8 accuracy is obtained, which rivals the best one-centre calculation before. As a test, the nuclear distances and the total energies of the 1σ g,u, 1πu, 1δ9,u and 2σg states of the H2^＋ for the magnetic field strength B = 1 a.u. are also obtained. Compared to other results, five-digit accuracy at least can be arrived even for the antibonding states 1σu and 1σu, whose equilibrium distances R is very large.
An accurate one-centre method for the hydrogen molecule ion is tested. The slow convergence and singularities at the nuclear positions that are problems in the general one-centre method axe solved well by employing the optimal radial and angular B-spline basis. Therefore, the accuracy of the one-centre method is improved observably. For the ground state of the H2^＋ in the free field, 7 ×10^-8 accuracy is obtained, which rivals the best one-centre calculation before. As a test, the nuclear distances and the total energies of the 1σ g,u, 1πu, 1δ9,u and 2σg states of the H2^＋ for the magnetic field strength B = 1 a.u. are also obtained. Compared to other results, five-digit accuracy at least can be arrived even for the antibonding states 1σu and 1σu, whose equilibrium distances R is very large.
基金
Supported by the National Natural Science Foundation of China under Grant No 10674154 and 10747167.
