【摘 要】
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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
【机 构】
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Centre for Modern Physics and Department of Physics,Chongqing University,Chongqing 400044“,”State Ke
论文部分内容阅读
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 are 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 H+2 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 1σg,u, 1πu, 1δg,u and 2σg states of the H+2 for the magnetic field strength B = 1a.u. are also obtained. Compared to other results, five-digit accuracy at least can be arrived even for the antibonding states 1σu and 1δu, whose equilibrium distances R is very large.
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