Rotational spectra of the Ne-N-2 complex based on a new three-dimensional potential energy surface using neural networks

A new three-dimensional potential energy surface (PES) of the Ne-N-2 van der Waals complex was constructed using the neural networks method based on ab initio data points at the CCSD(T) level. The augcc-pVQZ basis set was employed for all atoms, supplemented by midbond functions. The vibrationally averaged PES V-00 is characterized by a global T-shaped minimum which occurs at R = 3.385 angstrom, 0 = 90.0 degrees with a well depth of -49.202 cm(-1). Based on our three-dimensional PES, bound state calculations were performed for four isotopologues, i.e. Ne-20-N-14(2), Ne-22-N-14(2), Ne-20-N-15(2), Ne-22-N-15(2), and several intermolecular vibrational states were assigned by analyzing the wavefunctions. Moreover, the averaged structural parameters were determined and the pure rotational transition frequencies with J = 0-5 are predicted. The spectroscopic constants were determined by fitting the rotational energy levels. The theoretical results are in good agreement with experimental data and this work gives more accurate results than those determined previously for the Ne-N-2 complex. (C) 2015 Elsevier Inc. All rights reserved.