Accurate potential energy surfaces involving transition metals: Applications of new correlation consistent basis sets and relativistic pseudopotentials for Sc through Hg

PHYS 35

Kirk A. Peterson, kipeters@wsu.edu, Department of Chemistry, Washington State University, Pullman, WA 99164-4630, Detlev Figgen, Centre of Theoretical Chemistry, Institute of Fundamental Sciences, Massey University, Auckland, New Zealand, Michael Dolg, m.dolg@uni-koeln.de, Institut für Theoretische Chemie, Universität zu Köln, Greinstr. 4, D-50939, Köln, Germany, and Hermann Stoll, Institut für Theoretische Chemie, Universität Stuttgart, D-70550 Stuttgart, Germany.
Full sequences of correlation consistent-type basis sets have recently been developed in conjunction with accurate relativistic energy-consistent pseudopotentials for the transition metals Sc-Zn, Y-Cd, and Hf-Hg. These now allow calculations of uniformly high accuracy to be carried out not only across a given row but down a transition metal period. Selected benchmark calculations, both atomic and molecular, will be presented that demonstrate the accuracies obtainable when the systematic convergence behavior of these sets are exploited. New all-electron correlation consistent basis sets of triple-zeta quality that are based on the Douglas-Kroll-Hess Hamiltonian, which are also reported in this work, are found to be useful in assessing the accuracy of the pseudopotential approximation.
 

Electronic Structure and Reaction Dynamics of Open-shell Species
8:00 AM-12:05 PM, Sunday, April 6, 2008 Morial Convention Center -- Rm. 345, Oral

Division of Physical Chemistry

The 235th ACS National Meeting, New Orleans, LA, April 6-10, 2008