title: An "adiabatic-hindered-rotor" treatment allows para-H(2) to be treated as if it were spherical.
abstract: In para-H(2)-{molecule} interactions, the common assumption that para-H(2) may be treated as a spherical particle is often substantially in error. For example, quantum mechanical eigenvalues on a full four-dimensional (4D) potential energy surface for para H(2)-{linear molecule} species often differ substantially from those calculated from the corresponding two-dimensional (2D) surface obtained by performing a simple spherical average over the relative orientations of the H(2) moiety. However, use of an "adiabatic-hindered-rotor" approximation can yield an effective 2D surface whose spectroscopic properties are an order of magnitude closer to those yielded by a full 4D treatment.
authors.affiliation: Institute of Theoretical Chemistry, State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, 2519 Jiefang Road, Changchun 130023, People's Republic of China.
authors.forename: Hui
authors.initials: H
authors.lastname: Li
authors.forename: Pierre-Nicholas
authors.initials: PN
authors.lastname: Roy
authors.forename: Robert J
authors.initials: RJ
authors.lastname: Le Roy
mesh_terms: D006859:Hydrogen / Q000737:chemistry*; D011789:Quantum Theory; D013499:Surface Properties
chemical_list: D006859:Hydrogen