AB INITIO MOLECULAR ORBITAL CALCULATIONS OF THE INFRARED SPECTRUM OF THE HYDROXYLAMINE DINER
Creators:Yeo, G. A.
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Publisher:Ohio State University
The Gaussian-80 computer program has been used to calculate the structures, dimerization energies, infrared band wavenumbers and intensities of two hydrogen bonded dimers of hydroxylamine, at the restricted Hartres-Fock level of theory and employing the 5-31G.. basis set. The calculated properties are compared with those of the monomer, reported earlier, and are rationalized on the basis of the natures of the two dimers. The calculated intensity changes are interpreted in terms of changes in some of the atonic polar tensor elements resulting from dimer formation.
Author Institution: Department of Chemistry, University of the Witwatersrand
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