Collisions with Surfaces

To treat collisions of a molecule with a surface set FLAGSU = .TRUE. In this case the squares of both the off-diagonal as well as the diagonal elements of the T matrix are equal to the squares of the corresponding S matrix elements. FLAGSU should be set .FALSE. for all gas-phase problems.

For collisions of molecules with surfaces, the orbital angular momentum is zero, and does not couple with the molecular rotational angular momentum. Thus, if FLAGSU = .TRUE., you must also set CSFLAG = .TRUE., JTOT1 = 0, and JTOT2 = 0. Otherwise the program will abort with a diagnostic message.

For a good reference to the theory of inelastic collisions of a molecule with a flat, rigid surface see:

M. H. Alexander, J. Chem. Phys. 80, 3485 (1984); G. C. Corey, J. E. Smedley, M. H. Alexander, and W.-K. Liu, Surf. Sci. 191, 203 (1987), and references contained therein.

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