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Vibrations of Hydrogen Chloride in Solid Ne Crystal

Harkiran Dhah
Department of Chemistry, University of Tennessee

This page gives a visualizations of the solid fcc neon gas crystal with a single dopant HCl molecule.

Dopant molecules in solid noble gas crystals can have properties unique in respect to the environments. Hydrochloric Acid, HCl, is studied to determine its vibrational frequency when embedded in a neon crystal. The behavior of distance between the single chlorine and hydrogen is studied with regard to time. Internuclear potentials must be set to study the behavior that the neon, chlorine, and hydrogen atoms have on each other. This molecular dynamics study is completed by the LAMMPS program.1

Interactive Structure


Color Legend:

  • white = neon
  • blue = chlorine
  • purple = hydrogen

References

1.Palacio, J.C.C; Velazquez, L; Rojas-Lorenzo, G; Rubayo-Soneira,J., No in Kr and Xe solids: Molecular dynamics and normal mode analysis. Journal of Molecular Structure-Theochem 2005, 730(1-3), 255-261. 2. Koehler, T.R., Theory of Self-Consistent Harmonic Approximation with Application to Solid Neon. Phys. Rev. Lett. 1966, 17(2), 89. 3.Nyburg, S.C., Intermolecular Forces + Space Group of Solid Chlorine. J. Chem. Phys. 1964, 40(9), 2493. 4.Bouanich, J.P., Site Site Lennard-Jones Potential Parameters for N2, O2, H2, CO and CO2. J. Quant. Spectrosc. Radiat. Transf. 1992, 47(4), 243-250. 5.Sun, T.S.; Anderson, A. Raman-Spectra of Molecular-Crystals Lattice Spectra and Dynamics of Orthorhombic Hydrogen and Deuterium Halides. Chem. Phys. Lett. 1972, 17(1), 104-110.

posted: April 2016.
updated: April 2016.