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A Six-Dimensional H2–H2 Potential Energy Surface For Bound State Spectroscopy, Robert Hinde
A Six-Dimensional H2–H2 Potential Energy Surface For Bound State Spectroscopy, Robert Hinde
Robert Hinde
We present a six-dimensional potential energy surface for the (H2)2 dimer based on coupled-cluster electronic structure calculations employing large atom-centered Gaussian basis sets and a small set of midbond functions at the dimer's center of mass. The surface is intended to describe accurately the bound and quasibound states of the dimers (H2)2, (D2)2, and H2-D2 that correlate with H2 or D2 monomers in the rovibrational levels (v, j) = (0,0), (0,2), (1,0), and (1,2). We employ a close-coupled approach to compute …
Infrared-Active Vibron Bands Associated With Substitutional Impurities In Solid Parahydrogen, Robert Hinde
Infrared-Active Vibron Bands Associated With Substitutional Impurities In Solid Parahydrogen, Robert Hinde
Robert Hinde
We present a model for the line shapes of infrared-active Q1(0) vibron bands observed in solid parahydrogen doped with low concentrations of spherical substitutional impurities. The line shapes are highly sensitive to the H2 vibrational dependence of the dopant–H2 interaction. When this vibrational dependence is strong, the dopant can trap the infrared-active vibron in its first solvation shell; in this case, the trapped vibron manifests itself in the absorption spectrum as a narrow feature to the red of the pure solid’s vibron band.