H3 as a trap for noble gases: 1—The case of Argon |
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| Authors: | F Pauzat Y Ellinger |
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| Institution: | a Laboratoire d’Etude Théorique des Milieux Extrêmes, USM 205, Museum National d’Histoire Naturelle, 57, rue Cuvier, Case postale 52, 75005 Paris Cedex 05, France
b Almaden Research Center, 650 Harry Road, San Jose, CA 95023-6099, USA |
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| 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…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. |
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| Keywords: | Astrochemistry Quantum chemistry Molecular identification Noble gases and hydrogen clusters |
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