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

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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
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