Gaseous NH4Cl revisited: A computational investigation of the potential surface and properties

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Abstract
An investigation of the potential surface and properties of the 1 A 1 ground state of gaseous NH4Cl is presented. The calculations, which utilize a ’’good’’ basis set and include investigation of the valence correlation effects, result in a description of gaseous NH4Cl as a weakly bound complex with NH3 and HCl structures essentially equivalent to those of the isolated fragments. The charge distributions within the fragments are modified in the complex, however, and there is a small amount of charge transfer. The results are in reasonable agreement with estimate of D 0 0 from high temperature mass spectroscopic investigations and vibrational frequencies from matrix experiments. The equilibrium constant for NH4Cl?NH3+HCl indicates that the homogeneous formation of NH4Cl does not represent a significant chemical sink for HCl in the upper atmosphere.