dc.creator Olson, Mark L. en_US dc.creator Konowalow, Daniel D. en_US dc.date.accessioned 2006-06-15T13:44:54Z dc.date.available 2006-06-15T13:44:54Z dc.date.issued 1976 en_US dc.identifier 1976-MN-5 en_US dc.identifier.uri http://hdl.handle.net/1811/9623 dc.description $^{1}$M. M. Hessel, private communication; and D. K. Hsu, Ph.D. dissertation, Fordham University, 1974. en_US dc.description Author Institution: Department of Chemistry, States University of New York en_US dc.description.abstract Our multiconfigurational self consistent field (MCSCF) wave-functions for the lowest 8 states of $Li_{2}$ are built up from a better-than-double zeta STO basis set comprised of 5s, 5p, and 3d functions. Some rather diffuse p and d functions were incorporated to enhance our description of molecular correlation effects. Our potential curves are compared with the results of other calculations and with recent spectroscopic measurements. We argue that our $\Sigma$ state potentials approach spectroscopic quality. For example, for the $X^{1}\Sigma_{g}$ state we find $R_{e} = 2.686$ {\AA} and $D_{e} = 8270 ~cm^{-1}$, which compares nicely with the experimental $result^{1}$ $R_{e} = 2.673$ {\AA} and $D_{e} = 8440 \pm 100 cm^{-1}$. en_US dc.format.extent 109471 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title MCSCF CALCULATION OF THE POTENTIAL CURVES FOR THE LOWEST EIGHT STATES OF $Li_{2}$ en_US dc.type article en_US
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