Numerical solution of the time-independent Dirac equation for diatomic molecules: B-splines without spurious states

F. Fillion-Gourdeau, E. Lorin, A. D. Bandrauk

Two numerical methods are used to evaluate the relativistic spectrum of the two-centre Coulomb problem (for the $H_2^{+}$ and $T{h}_2^{179+}$ diatomic molecules) in the fixed nuc…