Summary
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.
This is a preview of subscription content, log in via an institution to check access.
Similar content being viewed by others
References
Magro W. R., Ceperley D. M., Pierleoni C. andBernu B.,Phys. Rev. Lett.,76 (1996) 1240.
De Groot S. R. andTen Seldam C. A.,Physica,12 (1946) 669.
Cottrell T. L.,Trans. Faraday Soc.,47, (1951) 337.
LeSar R. andHerschbach D. R.,J. Phys. Chem.,85 (1981) 2798.
See, for example,Eyring H., Walter J. andKimball G. E.,Quantum Chemistry (Wiley, New York, N.Y.) 1944, p. 89.
LeSar R. andHerschbach D. R.,J. Phys. Chem.,87 (1983) 5202.
Ley-Koo E. andCruz S. A.,J. Chem. Phys.,71 (1979) 351.
Saumon D. andChabrier G.,Phys. Rev. A,44 (1991) 5122.
Saumon D. andChabrier G.,Phys. Rev. A,46 (1992) 2084.
Author information
Authors and Affiliations
Rights and permissions
About this article
Cite this article
March, N.H., Tosi, M.P. Caged H atom and H2 molecule in relation to Monte Carlo study of molecular dissociation at constant volume. Il Nuovo Cimento D 18, 1061–1067 (1996). https://doi.org/10.1007/BF02457672
Received:
Accepted:
Issue Date:
DOI: https://doi.org/10.1007/BF02457672