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dc.creatorPendergast, P.en_US
dc.creatorHeck, J. M.en_US
dc.creatorHayes, Edward F.en_US
dc.date.accessioned2006-06-15T18:52:49Z
dc.date.available2006-06-15T18:52:49Z
dc.date.issued1993en_US
dc.identifier1993-RG-1en_US
dc.identifier.urihttp://hdl.handle.net/1811/18566
dc.descriptionAuthor Institution: Department of Chemistry, The Ohio State Universityen_US
dc.description.abstractCoupled-cluster calculations on the $^{3}\Pi$ and $^{3}\Sigma^{+}$ excited states of $NeH^{+}$ using a number of increasingly-sized correlation consistent basis sets reveal that these states are bound by approximately 1.6-1.8 kcal/mole. These two states correlate with the separated atom states $H(^{2}S)$ and $Ne+ (^{2}P)$ and are calculated to be 21.532 eV (experimental value 21.565 eV) above the $^{1}\Sigma^{+}$ ground state. Vibrational constants have been calculated from the resulting potential curves giving $\omega_{e} \approx 300 cm^{-1}, \omega_{e}x_{e} \approx 40 cm^{-1}$ and $B_{r}, \approx 2.5 cm^{-1}$. Specific values for the spectroscopic constants will be presented for each basis set employed and compared with similar calculations on the ground state.en_US
dc.format.extent51008 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleTHEORETICAL PREDICTION OF BOUND EXCITED STATES FOR $NeH+$en_US
dc.typearticleen_US


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