Chemical Physics Letters, Vol.507, No.1-3, 24-28, 2011
An ab initio potential energy surface and dynamics of the Ar + H-2(+) -> ArH+ + H reaction
An ab initio potential energy surface (PES) for the ground state (1(2)A') of the chemical reaction Ar + H-2(+) -> ArH+ + H has been constructed from a set of accurate ab initio data, which we have computed using the coupled-cluster theory including all single and double excitations plus perturbative corrections for the triples UCCSD(T) with a large orbital basis set of aug-cc-pV5Z. The new PES has a root-mean-square (rms) error of 0.5341 kcal/mol. The total integral reaction cross-sections have been calculated at three collision energies by means of the quasi-classical trajectory (QCT) calculation based on the new PES and compared with previous TSH results. (C) 2011 Elsevier B. V. All rights reserved.