dc.creator Pendergast, P. en_US dc.creator Heck, J. M. en_US dc.creator Hayes, Edward F. en_US dc.date.accessioned 2006-06-15T18:52:49Z dc.date.available 2006-06-15T18:52:49Z dc.date.issued 1993 en_US dc.identifier 1993-RG-1 en_US dc.identifier.uri http://hdl.handle.net/1811/18566 dc.description Author Institution: Department of Chemistry, The Ohio State University en_US dc.description.abstract Coupled-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.extent 51008 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title THEORETICAL PREDICTION OF BOUND EXCITED STATES FOR $NeH+$ en_US dc.type article en_US
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