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dc.creatorCurtiss, L. A.en_US
dc.creatorDeutsch, Peter W.en_US
dc.date.accessioned2006-06-15T13:36:21Z
dc.date.available2006-06-15T13:36:21Z
dc.date.issued1975en_US
dc.identifier1975-FD-04en_US
dc.identifier.urihttp://hdl.handle.net/1811/9241
dc.description$^{1}$ P. S. Bagus, Phys. Rev. 139, A619 (1965).""en_US
dc.descriptionAuthor Institution: Battelle Memorial Instituteen_US
dc.description.abstractWe present ab initio core ionization potentials and excitation thresholds for $CH_{4}$, $CH_{3}OH$, and some fluorinated methanes using Gaussian basis sets ranging in size from minimal to better than double zeta. We use the $\Delta$SCF procedure pioneered by P. $Bagus^{1}$ to account for electronic relaxation. We pay particular attention to choosing Gaussian exponents and appropriate contractions to describe electronic relaxation. Efforts to calculate excitations from heavy atoms other than carbon will be discussed also.en_US
dc.format.extent92994 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleCORE EXCITATIONS IN SOME CARBON CONTAINING COMPOUNDS. A STUDY IN BASIS SETSen_US
dc.typearticleen_US


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