ACCURATE ELECTRIC-DIPOLE MOMENT AND POLARIZABILITY FOR THE 22 ELECTRON MOLECULES CP-, BCL, CCL+ AND PO+

The dipole moment (mu(alpha)) and dipole polarizability (alpha(alpha b eta)) of the 22 electron diatomics CP-, BCl, CCl+ and PO+ has been obt ained from many-body perturbation theory and coupled cluster calculati ons. We relied on CCSD(T) values calculated at the equilibrium geometr y R-e and SDQ-MP4 polarizability curves to estimate the ground vibrati onal state mean dipole polarizability (alpha/e(2)a(2)E(h)(-1)) as 67.5 1 (CP-), 32.73 (BCl), 18.39 (CCl+) and 17.10 (PO+) and the anisotropy (Delta alpha/e(2)a(0)(2)E(h)(-1)) as 29.33 (CP-), 12.24 (BCl), 10.82 ( CCl+) and 7.02 (PO+). At the SDQ-MP4 level of theory the polarizabilit y of BCl in -0.6 < (R - R-e)/a(0) < 0.6 varies as alpha(R)/e(2)a(2)E(h )(-1)) = 32.44 + 4.58(R - R-e) + 2.87(R - R-e)(2) - 0.28(R -R-e)(3) - 0.19(R - R-e)(4) Delta alpha(R)e(2)a(0)(2)E(h)(-1)) = 11.06 + 15.59(R -R-e) + 3.27(R - R-e)(2) - 0.66(R -R-e)(3) + 0.17(R - R-e)(4). (C) 199 8 Elsevier Science B.V.