A1 IONIZATION POTENTIALS FROM EFFECTIVE POTENTIAL QMC WITH CORE POLARIZATION
Creators:Christiansen, P. A.
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Publisher:Ohio State University
In preliminary studies effective potential quantum Monte Carlo techniques were used to compute the first three ionization potentials of Al. Although core polarization was found to be negligible for the first ionization potential, corrections of about 0.2 and 0.4 eV respectively were found for the second and third. With core polarization included, the relativistic effective potential QMC procedure reproduces all three ionization energies to within 0.05 eV.
Author Institution: Department of Chemistry, Clarkson University
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