Show simple item record

dc.creatorOlson, Mark L.en_US
dc.creatorKonowalow, Daniel D.en_US
dc.date.accessioned2006-06-15T13:44:54Z
dc.date.available2006-06-15T13:44:54Z
dc.date.issued1976en_US
dc.identifier1976-MN-5en_US
dc.identifier.urihttp://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.descriptionAuthor Institution: Department of Chemistry, States University of New Yorken_US
dc.description.abstractOur 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.extent109471 bytes
dc.format.mimetypeimage/jpeg
dc.language.isoEnglishen_US
dc.publisherOhio State Universityen_US
dc.titleMCSCF CALCULATION OF THE POTENTIAL CURVES FOR THE LOWEST EIGHT STATES OF $Li_{2}$en_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