The use of cubic splines in vibration-rotation problems of diatomic molecules

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Abstract
Vibration-rotation energies of diatomic molecules are computed in a basis of cubic splines using a series expansion of the centrifugal potential instead of its fitting representation. The vibrational continuum wavefunctions can be evaluated in a mixed basis set, as the spline fitting technique previously used for the electronic potential makes the analytical integration of the new functions possible. The same fitting algorithm suggests a fast method for defining approximately the best locations of the knots to be used in the least squares spline representation of the potential.