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The He-LiH potential energy surface revisited. I. An interpolated rigid rotor surface
Journal of Chemical Physics (1999)
  • Robert Hinde, University of Tennessee
Abstract

We reconsider the potential energy surface of the He–LiH system recently examined by Gianturco and co-workers [F. A. Gianturco et al., Chem. Phys. 215, 227 (1997)]. We compute the He–LiH interaction energy at the CCSD(T) level using large correlation consistent atomic basis sets supplemented with bond functions. To capture the severe anisotropy of the He–LiH potential, we interpolate our ab initio points in the angular direction with cubic splines, then expand the splines in terms of Legendre polynomials. The resulting smooth potential surface differs substantially from that of Gianturco et al.; in particular, our attractive He–LiH well is more than twice as deep as that of Gianturco et al., with a He–LiH binding energy of De = 176.7 cm–1.

Publication Date
1999
Citation Information
Robert Hinde. "The He-LiH potential energy surface revisited. I. An interpolated rigid rotor surface" Journal of Chemical Physics Vol. 111 (1999)
Available at: http://works.bepress.com/robert_hinde/3/