We investigate the applicability of the median and Barker-Henderson prescriptions for obtaining spherical reference systems for three models: hard linear triatomics, hard heteronuclear dumbbells, and two-component mixtures of hard dumbbells. We propose an empirical method for determining the median potential for systems lacking a high degree of symmetry. For mixtures of hard molecules, we find that both the median and Barker-Henderson prescriptions give rise to approximately additive hard-sphere reference potentials.
All Science Journal Classification (ASJC) codes
- Physical and Theoretical Chemistry