Study of different approximation in the calculation of g tensors - H2/+/
The theory of the g tensor in one-electron systems is briefly reviewed and calculations are performed in several ways for the hydrogen molecular ion in order to test approximations which must be made for larger systems. Approximate ground state wavefunctions are determined variationally. The first-order wavefunction with respect to the orbit-field perturbation is calculated, and the second-order g tensor is determined. The results of the various approximate calculations are compared and discussed. It is found that the linear combination of atomic orbitals method is rather poor and that two center integrals cannot be neglected.
De Montgolfier, P.↗