Accurate calculation of multi-dimensional potential energy surfaces for weakly-bound molecules and complexes

Current Projects:

• Accurate He-CO interaction surfaces using CCSD(T) functions and explicit extrapolations to the basis set limit using a series of correlation consistent basis sets (with G. McBane, Grand Valley St. Univ.)
  • K.A. Peterson and G.C. McBane, “A hierarchical family of three dimensional potential energy surfaces for He-CO”, J. Chem. Phys., accepted (5/05).

Potential energy contours (in cm^-1) as a function of basis set at the CCSD(T) level of theory for the He-CO van der Waals complex.

R is measured from the He atom to the center of mass of CO (fixed at r_e=2.1322 bohr). Gamma=0 corresponds to C-O--He.