dc.creator Eades, Robert A. en_US dc.creator Scanlon, Kerin dc.creator Dixon, David A. dc.date.accessioned 2006-06-15T14:41:28Z dc.date.available 2006-06-15T14:41:28Z dc.date.issued 1981 en_US dc.identifier 1981-RG-12 en_US dc.identifier.uri http://hdl.handle.net/1811/11639 dc.description Author Institution: en_US dc.description.abstract Infrared intensities for $Ch_{4}, SiH_{4}, NH_{4}^{+}, PH_{4}^{+}$ and $BH_{4}^{-}$ have been calculated using ab initio molecular orbital theory. The intensities are calculated in the finite difference approximation using experimental force fields where available to determine atomic displacements. A variety of basis sets including double zeta, double zeta plus heavy atom polarization, double zeta plus all atoms polarized and near Hartree-Fock were used in these studies. Dipole derivatives for the fundamentals and for certain overtone and combination bands have been determined. For example, a large second derivative for the $\nu_{1}+\nu_{3}$ combination band is calculated in agreement with a recent reinterpretation of the experimental data. A discussion of the role of the force field and the basis set will be presented. The intensities of the fundamental and overtone bands for $CF_{4}$ have been calculated and are contrasted to those for $Ch_{4}$. en_US dc.format.extent 76972 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title AB INITIO CALCULATIONS OF INFRARED INTENSITIES FOR $AH_{4}$ MOLECULES AND IONS en_US dc.type article en_US
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