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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 …