Abstract
We have computed potential energy functions for the ground states (X 3Σ−) of NF and NCl using a series of correlation consistent basis sets ranging from double to sextuple zeta quality and including core-valence correlation effects in conjunction with coupled-cluster single and double excitations with perturbative treatment of triple excitations [CCSD(T)] and large internally contracted multireference configuration interaction (icMRCI) wave functions. The best estimates for the dissociation energies (De’s) are 76.6±1.3 kcal/mol for NF and 64.6±1.3 kcal/mol for NCl, respectively. Our results suggest that previous experimental estimates for the dissociation energy of NCl are in error by as much as 15 kcal/mol. The calculated spectroscopic constants for NF and NCl are in good agreement with the measured constants.
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