Interaction dipole moment in Rg-Xe (Rg = He, Ne, Ar, and Kr) heterodiatoms from conventional ab initio and density functional theory calculations
作者： Anastasios Haskopoulos , George Maroulis
DOI: 10.1007/S10910-006-9165-Y
关键词:
摘要: We have obtained interaction dipole moment curves for the rare gas heterodiatoms Rg...Xe (Rg=He, Ne, Ar, and Kr) from conventional ab initio density functional theory calculations with flexible Gaussian-type basis sets. All methods seem to reproduce fairly similar all pairs. Our best values (at respective experimental equilibrium separation R e ) were at coupled-cluster single, double, perturbatively linked triple excitations level of theory: μ ιnt (RgXe)/eα 0 = -0.0025(He), -0.0047(Ne), -0.0055(Ar), -0.0037 (Kr). The same trend (in absolute terms) is observed MP2 derivative , as (dμ int (RgXe)/dR) /e 0.0043 (He), 0.0082 (Ne), 0.0091 (Ar), 0.0059 Around (HeXe) ≡ HeXe varies [μ (R) -μ (R )]/ea =0.0043(R-R )-0.0033(R-R 2 +0.0018(R-R 3 -0.0005(R-R 4 .
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