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This Link has been superceded by the 'RKR1-16' Link accessed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 leroy.uwaterloo.ca where you will find
assess to an updated (as of August 2016) version of the code and manual.
Site owned by R.J. Le Roy, leroy @ UWaterloo.ca.
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