Keywords
Potential energy surfaces, He–CO, Low-energy scattering
Disciplines
Chemistry
Abstract
A weakness of the ‘‘CBS + corr” He–CO potential energy surface (Peterson and McBane, 2005) has been rectified by constraining the potential to adopt accurate long-range behavior for He–CO distances well beyond 15a0. The resulting surface is very similar to the original in the main part of the interaction. Comparison with accurately known bound-state energies indicates that the surface is slightly improved in the region sampled by the highest lying bound states. The positions of shape and Feshbach resonances within a few cm1 of the j 1/4 1 excitation threshold are essentially unchanged. The low-energy scattering lengths changed noticeably. The revised surface generates a small negative limiting scattering length for collisions with 4 He, while the original surface gave a small positive one. Both surfaces yield scattering lengths quite different from the widely used surface of Heijmen et al. (1997) for both He isotopes.
Original Citation
McBane, G. C. (2016). A three-dimensional He–CO potential energy surface with improved long-range behavior. Journal of Molecular Spectroscopy, 330, 211–216. https://doi.org/10.1016/j.jms.2016.06.004
ScholarWorks Citation
McBane, George C., "A three-dimensional He–CO potential energy surface with improved long-range behavior" (2016). Peer Reviewed Articles. 29.
https://scholarworks.gvsu.edu/chm_articles/29
