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Ab initio calculation for properties of hydrogen bonded complexes H3N⋯HCN,HCN⋯HCN,HCN⋯HF,H2O⋯HF
Authors:K. Somasundram  R. D. Amos  N. C. Handy
Affiliation:(1) University Chemical Laboratory, Lensfield Road, CB2 1EW Cambridge, Great Britain
Abstract:Self Consistent Field calculations, using TZ+2P basis sets, are reported on four hydrogen-bonded complexes. Vibrational frequencies, rotational constants, infrared and raman intensities are compared with available experimental data. The basis set superposition error is shown not to be important for the calculation of these properties with this basis set.
Keywords:Hydrogen  Bonded complexes
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