Accurate electric dipole moment and polarizability for the 22 electron molecules CP −, BCl, CCl + and PO +

Abstract

The dipole moment ( μ α ) and dipole polarizability ( α αβ ) of the 22 electron diatomics CP −, BCl, CCl + and PO + has been obtained from many-body perturbation theory and coupled cluster calculations. We relied on CCSD(T) values calculated at the equilibrium geometry R e and SDQ-MP4 polarizability curves to estimate the ground vibrational state mean dipole polarizability ( α e 2a 2 0E −1 h ) as 67.51 (CP −), 32.73 (BCl), 18.39 (CCl +) and 17.10 (PO +) and the anisotropy ( Δα e 2a 2 0E h −1 ) as 29.33 (CP −), 12.24 (BCl), 10.82 (CCl +) and 7.02 (PO +). At the SDQ-MP4 level of theory the polarizability of BCl in −0.6 < (R − R e) a 0 < 0.6 varies as α(R) e 2a 2 0E −1 h ) = 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 Δα(R) e 2a 2 0E 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 .