Bond length dependence of the polarizability and hyperpolarizability of boron hydride

摘要

We have calculated the dipole properties of boron hydride relying on finite-field M?ller-Plesset perturbation theory and coupled cluster calculations. Our best values for the properties at the equilibrium bond length R_e = 2.32889831 a_0 have been obtained at the CCSD(T) level of theory with a very large uncontracted basis set (19s14p9d3f/11s9p3d1f) and are: dipole moment, μ_z = 0.5328 ea_0, mean dipole polarizability α = 21.40, and anisotropy Δα = 2.68 e ~2a~2_0E~(-1)h, mean first hyperpolarizability, β = 68.8 e~3a~30E ~(-2)_h and mean second dipole hyperpolarizability, γ = 10836 e~4a~4_0E~(-3)_h. The bond-length dependence of all properties has been determined with a large (19s14p9d1f/11s9p1d) basis set at all levels of theory. At the CCSD(T) level the dipole moment and polarizability around the equilibrium R_e is very well represented by the expansions [equation presented] The derivative of the mean first hyperpolarizability at the CCSD(T)/(19s14p9d1f/11s9p1d) level of theory is estimated as [Eqation presented] = -62.7 ± 3.1. At the same level of theory the derivatives of the Cartesian components of the mean second hyperpolarizability are adequately estimated as, dγ_(zzzz)/dR _e = 9907 ± 991, dγ_(xxxx)/dR_e = -7441 ± 744, and dγ_(xxxx)/dR_e = 1340 ± 13~4/e4a~3_0E-3_h.