Chemical Physics Letters, Vol.647, 114-116, 2016
A note on the interaction-induced electric quadrupole moment of two xenon atoms
We have used flexible GAussIAN-type basis sets and high-level ab initio methods to calculate the interaction-induced quadrupole Theta and hexadecapole (Phi) moment of the Xe center dot center dot center dot Xe pair in the region 4 <= R/a(0) <= 15. A very large [15s12p9d5f1g] basis set yields (at R/a(0=4)) Theta(int)=-10.3709 and -10.4487 ea(0)(2) at the SCF and MP2 level, respectively. At the coupled cluster (CCSD) level the electron correlation correction is positive for both moments around the theoretical internuclear separation of 8.5 a(0). (C) 2016 Elsevier B.V. All rights reserved.