A fresh look at dense hydrogen under pressure. II. Chemical and physical models aiding our understanding of evolving H-H separations

The Journal of Chemical Physics
Vanessa LabetN W Ashcroft

Abstract

In order to explain the intricate dance of intramolecular (intra-proton-pair) H-H separations observed in a numerical laboratory of calculationally preferred static hydrogen structures under pressure, we examine two effects through discrete molecular models. The first effect, we call it physical, is of simple confinement. We review a salient model already in the literature, that of LeSar and Herschbach, of a hydrogen molecule in a spheroidal cavity. As a complement, we also study a hydrogen molecule confined along a line between two helium atoms. As the size of the cavity/confining distance decreases (a surrogate for increasing pressure), in both models the equilibrium proton separation decreases and the force constant of the stretching vibration increases. The second effect, which is an orbital or chemical factor, emerges from the electronic structure of the known molecular transition metal complexes of dihydrogen. In these the H-H bond is significantly elongated (and the vibron much decreased in frequency) as a result of depopulation of the σ(g) bonding molecular orbital of H(2), and population of the antibonding σ(u)∗ MO. The general phenomenon, long known in chemistry, is analyzed through a specific molecular model of three...Continue Reading

References

May 1, 1991·Physical Review. B, Condensed Matter·P LoubeyreI F Silvera
Feb 25, 2000·Nature·K A Johnson, N W Ashcroft
Jan 20, 2005·Journal of the American Chemical Society·Steven L MatthewsD Michael Heinekey
Nov 15, 2011·Nature Materials·M I Eremets, I A Troyan
Oct 1, 1995·Annual Review of Physical Chemistry·R G Parr, W Yang

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Citations

Mar 5, 2016·The Journal of Physical Chemistry. a·Marco PagliaiVincenzo Schettino
Jun 18, 2017·The Journal of Physical Chemistry Letters·Jing KongRuth Pachter
Jul 7, 2015·Physical Chemistry Chemical Physics : PCCP·Yanchao WangYanming Ma
Dec 4, 2013·Physical Chemistry Chemical Physics : PCCP·Paweł LipkowskiWojciech Bartkowiak
Nov 9, 2017·Journal of Computational Chemistry·Sam AzadiThomas D Kühne
Jun 12, 2013·Physical Review Letters·Chang-sheng ZhaRussell J Hemley
Jul 16, 2021·The Journal of Physical Chemistry. a·Matteo BoccaliniVincenzo Schettino

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Methods Mentioned

BETA
x-ray diffraction
neutron
NMR

Software Mentioned

GAUSSIAN

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