, Volume 18, Issue 9, pp 1061-1067

Caged H atom and H2 molecule in relation to Monte Carlo study of molecular dissociation at constant volume

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Analytic results for electronic kinetic energy are first presented for a hydrogen atom in a spherical cage for two radii near to the corresponding densities employed in the path-integral Monte Carlo study of isochoric molecular dissociation in dense hydrogen by Magroet al. (Magro W. R., Ceperley D. M., Pierleoni C. andBernu B.,Phys. Rev. Lett.,76 (1996) 1240). The relevance of the «cage» results to the behaviour of dense atomic hydrogen is pointed out. Attention is then shifted to the molecular regime, and the variation with density of electronic kinetic energy for a H2 molecule in a rigid spheroidal cage is compared and contrasted with the Monte Carlo findings. The rigid-cage model mimics this, as well as bond length contraction, under compression.