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

Abstract

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...D 3+. Dissociation energies of (Ar)n...H 3+ 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 (H 2)n...H3+ series. Rotational constants and harmonic frequencies of (Ar)n...H3+ (n=1-3) are presented. © 2005 Published by Elsevier Ltd.