A.D. McLean, B.H. Lengsfield III, et al.
The Journal of Chemical Physics
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.
A.D. McLean, B.H. Lengsfield III, et al.
The Journal of Chemical Physics
F. Pauzat, Y. Ellinger
Chemical Physics Letters
A.D. McLean, Y. Ellinger
Chemical Physics
Y. Ellinger, F. Pauzat, et al.
The Journal of Chemical Physics