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Journals and Conferences
New nonrelativistic and scalar-relativistic pseudopotentials for the second- and third-row transition metals have been developed. These improved Model Core Potentials were used in calculations for a variety of transition metal complexes to test their ability to reproduce experimental structures and vibrational frequencies.
Interactions between the heavier Group 2 metals (Ca, Sr, and Ba) and helium were studied using the well-tempered model core potential method. Accurate pair potentials, calculated at the coupled-cluster level of theory with very large basis sets, were used in bound state calculations. Three bound rovibrational states were found for each complex. The… (More)
We have recently developed new nonrelativistic and scalar-relativistic pseudopotentials for the first-row transition metal and several main-group elements. These improved Model Core Potentials were tested on a variety of transition metal complexes to determine their accuracy in reproducing electronic structures, bond lengths, and harmonic vibrational… (More)