Size-consistent ab initio calculation of the electric quadrupole moment of Cl 2

Abstract

The molecular electric quadrupole moment ( Θ) of Cl 2 has been calculated using SDCI, and (SC) 2-SDCI wave functions as well as CCSD, CCSD(T), and CC3 methods. All these correlation methods are single reference. All of them, but SDCI, are free of the size-extensivity error. The variation of Θ from the separated atoms to the equilibrium region is reported. The present results leads to an estimated value of 2.3520 a.u. (10.55 × 10 −40 Cm 2) corresponding to a CC(3) calculation at the CBS approach and including the ro-vibrational and thermal averaging corrections. This value is compatible with two experimental values and points to one of them as slightly more reliable.