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Title: Likelihood of a high-pressure phase of solid hydrogen involving termolecular complexes

Abstract

Electronic-structure calculations have shown that the six-center transition state for the concerted bond exchange among three hydrogen molecules lies approx.2 eV or more below the dissociation energy of the diatomic molecule. This suggests that solid hydrogen might undergo a high-pressure transition to form a new phase involving termolecular complexes. This possiblity is examined by means of lattice-energy calculations employing semitheoretical pair potentials. Although uncertainties in the pair potentials prevent a definite conclusion, the results obtained for a range of potentials indicate that a phase comprising a largely dissociated form of the six-center transition state may be stable at pressures above a few hundred kilobars. This complex would exist only because repulsive forces from the neighboring units in the crystal environment prevent its dissociation.

Authors:
;
Publication Date:
Research Org.:
Harvard Univ., Cambridge, MA
OSTI Identifier:
5809008
Resource Type:
Journal Article
Journal Name:
J. Phys. Chem.; (United States)
Additional Journal Information:
Journal Volume: 85:25
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; 08 HYDROGEN; HYDROGEN; CHEMICAL BONDS; DISSOCIATION ENERGY; PAIRING ENERGY; CRYSTAL LATTICES; ELECTRONIC STRUCTURE; THEORETICAL DATA; VERY HIGH PRESSURE; BINDING ENERGY; CRYSTAL STRUCTURE; DATA; ELEMENTS; ENERGY; INFORMATION; NONMETALS; NUMERICAL DATA; 400201* - Chemical & Physicochemical Properties; 080800 - Hydrogen- Properties & Composition

Citation Formats

LeSar, R, and Herschbach, D R. Likelihood of a high-pressure phase of solid hydrogen involving termolecular complexes. United States: N. p., 1981. Web. doi:10.1021/j150625a016.
LeSar, R, & Herschbach, D R. Likelihood of a high-pressure phase of solid hydrogen involving termolecular complexes. United States. https://doi.org/10.1021/j150625a016
LeSar, R, and Herschbach, D R. 1981. "Likelihood of a high-pressure phase of solid hydrogen involving termolecular complexes". United States. https://doi.org/10.1021/j150625a016.
@article{osti_5809008,
title = {Likelihood of a high-pressure phase of solid hydrogen involving termolecular complexes},
author = {LeSar, R and Herschbach, D R},
abstractNote = {Electronic-structure calculations have shown that the six-center transition state for the concerted bond exchange among three hydrogen molecules lies approx.2 eV or more below the dissociation energy of the diatomic molecule. This suggests that solid hydrogen might undergo a high-pressure transition to form a new phase involving termolecular complexes. This possiblity is examined by means of lattice-energy calculations employing semitheoretical pair potentials. Although uncertainties in the pair potentials prevent a definite conclusion, the results obtained for a range of potentials indicate that a phase comprising a largely dissociated form of the six-center transition state may be stable at pressures above a few hundred kilobars. This complex would exist only because repulsive forces from the neighboring units in the crystal environment prevent its dissociation.},
doi = {10.1021/j150625a016},
url = {https://www.osti.gov/biblio/5809008}, journal = {J. Phys. Chem.; (United States)},
number = ,
volume = 85:25,
place = {United States},
year = {1981},
month = {12}
}