Compound-model morphed potential for the hydrogen bond HCNHF

A 5-D compound-model morphed potential has been generated for the prototype hydrogen-bonded dimer HCNHF. The potential includes the intermolecular degree of freedom and the HF stretching vibration. Only five morphing parameters are optimised, correcting for inadequacies in the underlying ab initio potentials. Band origin fundamental vibrational frequencies are fitted to an average absolute error of 0.01cm(-1). The calculated value of the ground state dissociation energy, D-0=1969cm(-1), is in excellent agreement with the experimental value of 1970(10)cm(-1) [Oudejans and Miller, Chem. Phys. 239 (1998) 345]. Additional vibrational frequencies are predicted with an average absolute error of 1.61cm(-1). Application of the morphing methodology to characterise hydrogen-bonded complexes is discussed. [GRAPHICS] .