dc.creator Yiannopoulou, A. en_US dc.creator Jeung, G.- H. en_US dc.creator Park, S. en_US dc.creator Lee, H. S. en_US dc.creator Lee, Y. S. en_US dc.date.accessioned 2006-06-15T19:02:42Z dc.date.available 2006-06-15T19:02:42Z dc.date.issued 1998 en_US dc.identifier 1998-RC-03 en_US dc.identifier.uri http://hdl.handle.net/1811/18879 dc.description $^{a}$ S. Antonova and K. Urbanski, private communication. en_US dc.description Author Institution: Applications Scientifiques du Calcul Intensif (CNRS UPR9029), Campus d'Orsay; Department of Chemistry and Center for Molecular Science, Korea Advanced Institute of Science and Technology en_US dc.description.abstract A large number of electronic states for the LiH, LiHe and LiNe molecules were calculated with an accurate ab initio configuration interaction method. The Rydberg states of $\Sigma^{+}$ symmetry systematically showed a number of undulations accompanying localized secondary potential wells. The number and the location of the barriers and local wells in the molecular potential energy curve appear to closely correlate with the shape of the atomic orbitals. The atomic density change is fully reflected in the potential energy at long distance indeed. This effect is shown to exist in the alkali dimers too. In the $F^{1}\Sigma^{+}_{9}$ state of $Li_{2}$, our calculated barrier height of $300 cm^{-1}$, agrees well with the lowest $observed^{a}$ predissociated rovibational level, $v=33, J=13$, which lies $242.4 cm^{-1}$ over the assymptote. Our work gives for the first time a plausible explanation for the energy level of the shelf state which is in general higher that the corresponding assymptotes. We propose to modify the long-range potential theory of molecules to take the undulation effect of atomic orbitals into account. en_US dc.format.extent 145111 bytes dc.format.mimetype image/jpeg dc.language.iso English en_US dc.publisher Ohio State University en_US dc.title LONG RANGE UNDULATION OF THE POTENTIAL ENERGY CURVES FOR DIATOMIC RYDBERG STATES. en_US dc.type article en_US
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