Interaction induced dipole moment and polarizability in CO2 center dot center dot center dot Rg, Rg = He, Ne, Ar, Kr and Xe

Maroulis G; Haskopoulos A

Chemical Physics Letters, Vol.349, No.3-4, 335-341, 2001

DOI10.1016/S0009-2614(01)01206-4 Export Citation

Interaction induced dipole moment and polarizability in CO2 center dot center dot center dot Rg, Rg = He, Ne, Ar, Kr and Xe

Maroulis G, Haskopoulos A

We have obtained interaction induced dipole moments and polarizabilities for CO2 . . . Rg, Rg = He, Ne, Ar, Kr and Xe. Relying on Moller-Plesset perturbation theory and coupled cluster calculations with large, especially designed basis sets we have collected pertinent observations on various computational aspects characteristic of these systems. For the most stable T-shaped configuration of CO2 . . . Rg the interaction dipole moment mu (int)/ea(0) evolves as 0.0063 (He), 0.0107 (Ne), 0.0281 (Ar), 0.0345 (Kr), 0.0398 (Xe) and the mean polarizability <()over bar>(int)/e(2)a(0)(2)E(h)(-1) as -0.0494 (He), -0.0897 (Ne), -0.2752 (Ar), -0.3744 (Kr), -0.5111 (Xe).