# AB INITIO POTENTIAL CURVES FOR $Li_{2}$H: EXPLORATIONS OF POSSIBLE REACTION PATHS

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/9454

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 Title: AB INITIO POTENTIAL CURVES FOR $Li_{2}$H: EXPLORATIONS OF POSSIBLE REACTION PATHS Creators: England, W.; Wahl, Arnold C.; Sabelli, N. H.; Karo, A. Issue Date: 1975 Publisher: Ohio State University Abstract: Ab initio calculations on the system $Li_{2} H$ are reported for the $C_{2} v$ ($Li_{2}$ + H) and linear (LiH + Li) symmetries. A double-zeta Gaussian basis set was used. We present self-consistent-field potential curves for low-lying states of different symmetries. Correlated energies were obtained, where necessary, to pinpoint level crossings and minimum energy geometries. The most stable configuration is a charge transfer $^{2}A_{1}$ Charge transfer states for $^{2}B_{2}$, $^{2}B_{1}$, also show minima below the asymptotes. Description: Author Institution: Chemistry Division, Argonne National Laboratory; Computer Center, University of Illinois at Chicago; Computer Center, Lawrence Livermore Laboratory, URI: http://hdl.handle.net/1811/9454 Other Identifiers: 1975-TD-03