Biomedical subjects
Publications and source records attributed to Christopher C Lovallo.
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 pair-potential parameters were used to predict how each of the metal atoms would be solvated by a helium nanodroplet. The Ca atom is not fully solvated by the droplet and the interaction between the helium and the metal decreases from Ca to Ba. This agrees with the experimental observation that the spectra of these atoms in a nanodroplet are intermediate between the spectra of the free atoms and the spectra in liquid helium.
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 frequencies with respect to both all-electron reference data as well as experimental data. The new potentials are also compared with the previous model core potentials available for the first-row transition metals. The new potentials do a superior job at reproducing atomic data, reproduce molecular data as well as the previous version, and in conjunction with new main-group pseudopotentials that have L-shell structure of the valence basis set, they are slightly faster.