A new ab initio intermolecular potential energy surface and predicted rotational spectra of the Ne-H2S complex

Lei, Jinping; Xiao, Mengying; Zhou, Yanzi; Xie, Daiqian
June 2012
Journal of Chemical Physics;6/7/2012, Vol. 136 Issue 21, p214307
Academic Journal
We report a new three-dimensional ab initio intermolecular potential energy surface for the Ne-H2S complex with H2S monomer fixed at its experimental average structure. Using the supermolecular approach, the intermolecular potential energies were evaluated at CCSD(T) (coupled cluster with single and double and perturbative triple excitations) level with large basis sets including bond functions. The full counterpoise procedure was employed to correct the basis set superposition error. The planar T-shaped global minimum is located at the intermolecular distance of 3.51 Ã… with a well depth of 71.57 cm-1. An additional planar local minimum was found to be separated from the global minimum with an energy barrier of 23.11 cm-1. In addition, two first-order and one second-order saddle points were also located. The combined radial discrete variable representation/angular finite basis representation method and the Lanczos algorithm were employed to evaluate the rovibrational energy levels for eight isotopic species of the Ne-H2S complexes. The rotational transition frequencies for the eight isotopomers were also determined for the ground and first vibrational excited states, which are all in very good agreement with the available experimental values.


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