An ab initio potential energy surface and dynamics of the Ar + H-2(+) -> ArH+ + H reaction

作者：Liu, Xinguo^*; Liu, Huirong; Zhang, Qinggang

来源：Chemical Physics Letters, 2011, 507(1-3): 24-28.

DOI：10.1016/j.cplett.2011.03.021

• ION-MOLECULE REACTIONS
• STATE-TO-STATE
• ABSOLUTE CROSS-SECTIONS
• CHARGE-TRANSFER
• RARE-GASES
• NONADIABATIC REACTION
• HOPPING METHOD
• SYSTEM
• PROTON
• SPECTROSCOPY

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.

• 出版日期2011-4-29
• 单位山东师范大学