Lowest 1u0002g and 1u0002u states of the hydrogen molecule in strong magnetic fields: An application of the configuration-interaction method with Hylleraas-Gaussian basis set

摘要

With the Hylleraas-Gaussian basis set, in which the term of r1n12 is expanded approximately in Gaussian-typengeminals, a full configuration-interaction (CI) method is applied to calculate the lowest 1u0002g and 1u0002u states ofnthe hydrogen molecule in magnetic fields up to 2.35 × 107 T. In the absence of magnetic field, the total energiesnof the lowest 1u0002g and 1u0002u states in our calculation are −1.174 447 7(4) at the equilibrium distance of R =n1.40 a.u and −0.756 613 4(6) at R = 2.43 a.u., respectively. Compared to the CI method with Gaussian basis set,na significant improvement in the precision of the total energies and the dissociation energies at correspondingnequilibrium distances has been achieved. The z1-z2 probability density distributions in different field regions arencalculated and analyzed.