Hermitian operators for two-centre wavefunctions

Semi-analytical solutions of the Schrödinger equation for a particle moving in the electrostatic field of two other particles a fixed distance apart, are derived in such a way that the resulting matrix eigenvalue equations contain real symmetric band matrices. Numerical techniques appropriate to the solution of the two simultaneous matrix eigenvalue equations are described; in particular the bisection method is used to determine precisely the significant truncation order of the matrices for a given numerical precision.