H3+ as a trap for noble gases: 1-The case of Argon

The possibility of H3+ playing a role as a sink for noble gases has been investigated in the case of Argon. Elaborate quantum methods (ab initio Coupled Cluster and density functional BH&HLYP levels of theory) have been shown to reproduce the rotational constants within 0.3% together with the only known IR frequency on the test case of Ar…D3+. Dissociation energies of (Ar)n…H3+ as a function of cluster size, i.e. 7.2 (n=1), 3.7 (n=2), 3.6 (n=3), 1.6 (n=4), 1.7 (n=5) kcal/mol, follow the pattern established experimentally for (Ar)n…H3+ and (H2)n…H3+ series. Rotational constants and harmonic frequencies of (Ar)n…H3+ (n=1-3) are presented.