Potential Energy Surfaces for the (Molecular Hydrogen)-(Rare Gas) Systems

Accurate three-dimensional potential energy surfaces for the H2-Ar and H2-Kr systems based on the "XC" model have been determined by C. Bissonnette et al. [J. Chem. Phys. 105, 2639 (1996)] and by H. Wei et al. [J. Chem. Phys. 122, 084321 (2005)]. These surfaces were determined from experimental data for complexes formed from H2 and D2, but they should equally well apply to any of the other isotopologues T2-Rg, HD-Rg, HT-Rg or DT-Rg (for Rg= Ar or Kr). Fortran subroutines for generating these potential energy functions may be downloaded here. Note that because of the limited range of H2 bond lengths associated with the data from which these surfaces were determined, and the limited extrapolation ability of the functional forms used, these surfaces are not reliable when the H2 bond length r is large and the Van der Waals distance R is small. In particular, these functions should not be used for r > 3 [bohr], and for r > 2 [bohr] they should not be used for R < r+0.7 [bohr].

Subroutine XCfitH2Ar will be e-mailed to anyone who fills in the form: Download H2-Ar Potential Subroutine .

Subroutine XCfitH2Kr will be e-mailed to anyone who fills in the form: Download H2-Kr Potential Subroutine .

To facilitate their use in practical dynamical calculations, the manual CP-659 (2004) describes features of these subroutines and the procedure used therein for generating the diagonal and off-diagonal vibrationally averaged radial channel potentials required for quantum mechanical close-coupling calculations.


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