Program RKR1

RKR1 is R.J. Le Roy's program for applying the first-order Rydberg-Klein-Rees procedure to spectroscopic constants for a diatomic molecule to determine its potential energy function. This program allows the vibrational energies and inertial rotational constants to be defined by pure Dunham expansions, by pure near-dissociation expansions (NDEs), or by mixed Dunham/NDE functions. For a case in which only vibrational data are available, it allows an overall potential to be constructed by combining directly-calculated well widths with inner turning points generated from a Morse function. It also allows one to automatically smooth over irregular or unphysical behaviour of the steep inner wall of the potential.

This Link has been superceded by the 'RKR1-16' Link accessed via the 'Computer Programs' link on with my top level www page where you will find assess to an updated (as of August 2016) version of the code and manual.

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