Virial Scaling and Diatomic Force Constants

Abstract
The application of virial scaling to calculation of diatomic force constants is studied. The ground states of H2, LiH, BH, and Li2 are used as test cases. We find that three-point calculations with fair-to-good wavefunctions lead to excellent k2, fairly good k3, but poor k4. A wide variety of models for interpolating raw data is also investigated.