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Theoretical prediction of a linear isomer for NeBr2(X1Γg + an ab initio approach

A supermolecular approach is used to predict the stationary structures of the NeBr2(X1Γg +) van der Waals cluster. The intermolecular potential is calculated using the single and double excitation coupled-cluster method with non-iterative perturbation treatment of triple excitations [CCSD(T)]. Relativistic effects are included for the Br atoms using effective core potentials (ECPs) and their efficiency is tested for Br2 and NeBr2 molecules. Our results for NeBr2 show minima for both linear and T-shaped configurations, in accord with previous ab initio calculations for rare gas-Br2 species. The dependence of the interaction potential, as a function of the Br-Br bond, is also presented. Finally, vibrational analysis is carried out to examine the stability of the two isomers including zero-point vibrational energy effects.