Show simple item record

dc.creatorEades, Robert A.en_US
dc.creatorScanlon, Kerin
dc.creatorDixon, David A.
dc.date.accessioned2006-06-15T14:41:28Z
dc.date.available2006-06-15T14:41:28Z
dc.date.issued1981en_US
dc.identifier1981-RG-12en_US
dc.identifier.urihttp://hdl.handle.net/1811/11639
dc.descriptionAuthor Institution:en_US
dc.description.abstractInfrared 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.extent76972 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleAB INITIO CALCULATIONS OF INFRARED INTENSITIES FOR $AH_{4}$ MOLECULES AND IONSen_US
dc.typearticleen_US


Files in this item

Thumbnail

Items in Knowledge Bank are protected by copyright, with all rights reserved, unless otherwise indicated.

This item appears in the following Collection(s)

Show simple item record