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.