Abstract
We have calculated the interaction dipole moment, polarizability and first hyperpolarizability of the dihydrogen–helium pair using flexible basis sets of Gaussian-type functions and high-level ab initio methods. Around the equilibrium position of the linear configuration (the helium-atom at a distance of R e / a 0 = 6.43 from the centre of the dihydrogen molecule) the interaction mean ( α ¯ int ) and anisotropy (Δ α int) of the dipole polarizability and the mean hyperpolarizability ( β ¯ int ) vary as [ α ¯ int ( R ) - α ¯ int ( R e ) ] / e 2 a 0 2 E h - 1 = 0.0069 ( R - R e ) - 0.0125 ( R - R e ) 2 + 0.0052 ( R - R e ) 3 [ Δ α int ( R ) - Δ α int ( R e ) ] / e 2 a 0 2 E h - 1 = - 0.0601 ( R - R e ) - 0.0052 ( R - R e ) 2 + 0.0042 ( R - R e ) 3 + 0.0020 ( R - R e ) 4 [ β ¯ int ( R ) - β ¯ int ( R e ) ] / e 3 a 0 3 E h - 2 = - 1.22 ( R - R e ) + 0.68 ( R - R e ) 2 - 0.15 ( R - R e ) 3 + 0.01 ( R - R e ) 4 at the CCSD/[6s4p3d1f/6s4p3d1f] level of theory.
Published Version
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a call