Configuration interaction studies of the HeH+ molecular ion. IV. The triplet sigma, pi, and delta states

Abstract

The method of superposition of configurations was applied to the triplet sigma, pi, and delta states of HeH⁺ which correlate to the separated atom states of principal quantum number less than or equal to 3. The calculations were done for internuclear separations, 0⩽R⩽65.5 a.u., on a mesh adequate for interpolation. Similar calculations on the singlet states have already been reported. The present calculations complete the accurate evaluation of the potential energy curves for this system which are required for low‐ and intermediate‐energy collision studies. In addition to the energy eigenvalues and eigenfunctions, dipole, gradient, and radial coupling matrix elements were calculated for the sigma and pi states. Primarily, this paper presents information on the eigenvalues. The accuracy of the triplet‐state calculations is comparable to that obtained for the singlet states. The similarities and differences in the pattern of avoided crossings for the triplet and singlet states are exhibited. These are mainly determined by the differences in the triplet and singlet energy‐level schemes of the united and separated atoms.