A fresh look at dense hydrogen under pressure. III. Two competing effects and the resulting intra-molecular H-H separation in solid hydrogen under pressure

The Journal of Chemical Physics
Vanessa LabetN W Ashcroft

Abstract

A preliminary discussion of the general problem of localization of wave functions, and the way it is approached in theoretical condensed matter physics (Wannier functions) and theoretical chemistry (localized or fragment orbitals) is followed by an application of the ideas of Paper II in this series to the structures of hydrogen as they evolve under increasing pressure. The idea that emerges is that of simultaneously operative physical (reduction of available space by an increasingly stiff wall of neighboring molecules) and chemical (depopulation of the σ(g) bonding molecular orbital of H(2), and population of the antibonding σ(u)∗ MO) factors. The two effects work in the same direction of reducing the intermolecular separation as the pressure increases, but compete, working in opposite directions, in their effect on the intramolecular (nearest neighbor, intra-pair) distance. We examine the population of σ(g) and σ(u)∗ MOs in our numerical laboratory, as well as the total electron transfer (small), and polarization (moderate, where allowed by symmetry) of the component H(2) molecules. From a molecular model of two interacting H(2) molecules we find a linear relationship between the electron transfer from σ(g) to σ(u)∗ of a hydr...Continue Reading

References

Dec 15, 1994·Physical Review. B, Condensed Matter·P E Blöchl
Oct 15, 1996·Physical Review. B, Condensed Matter·G Kresse, J Furthmüller
May 1, 1991·Physical Review. B, Condensed Matter·P LoubeyreI F Silvera
Jan 1, 1993·Physical Review. B, Condensed Matter·G Kresse, J Hafner
Nov 15, 1993·Physical Review. B, Condensed Matter·M R Geller, W Kohn
Aug 15, 1988·Physical Review Letters·R J Hemley, H K Mao
Oct 28, 1996·Physical Review Letters·J P PerdewM Ernzerhof
May 24, 2011·Physical Review Letters·Jeffrey M McMahon, David M Ceperley

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Citations

Oct 30, 2016·Journal of the American Chemical Society·Yohanes Pramudya, Jose L Mendoza-Cortes
Nov 12, 2016·Scientific Reports·Hua Y Geng, Q Wu
Jul 7, 2015·Physical Chemistry Chemical Physics : PCCP·Yanchao WangYanming Ma
Jun 29, 2013·Nature Communications·Ji ChenEnge Wang
Nov 9, 2017·Journal of Computational Chemistry·Sam AzadiThomas D Kühne
Jun 12, 2013·Physical Review Letters·Chang-sheng ZhaRussell J Hemley
Apr 8, 2014·Accounts of Chemical Research·Mao-Sheng Miao, Roald Hoffmann
Sep 20, 2012·The Journal of Physical Chemistry Letters·Jose L Mendoza-CortesOmar M Yaghi
Oct 17, 2012·Journal of the American Chemical Society·Andreas HermannRoald Hoffmann

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Software Mentioned

GAUSSIAN
VASP
Vienna ab initio simulation package ( VASP )
MO
YAeHMOP
LCAO
BIND

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