Biological and Chemical Physics


A new ab initio two-dimensional potential energy surface for the Ne-CO interaction is described. The surface was obtained by the supermolecule method at the CCSD(T) level of theory. It is compared with several experimental data sets and with the symmetry-adapted perturbation theory (SAPT) surface of Moszynski et al. [J. Phys. Chem. A 101, 4690 (1997)]. The new surface gives modestly better predictions of experimental results that depend on close approach of Ne to CO, but does not describe the ground state geometry as well as the SAPT surface.


Original Citation: George C. McBane and Sławomir M. Cybulski. An ab initio potential energy surface for Ne–CO. J. Chem. Phys., 110:11734–11741, 1999.