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9 pages, 2 figures, 4 tables.-- PACS nrs.: 34.20.-b; 31.50.-x; 31.15.A-; 33.15.Mt; 33.20.Vq; 36.40.-c.Helium clusters doped with diatomic molecules, He(N)–BC, have been recently studied by means of a quantum-chemistry-like approach. The model treats He atoms as “electrons” and dopants as “nuclei” in standard electronic structure calculations. Due to the large mass difference between He atoms and electrons, and to the replacement of Coulomb interactions by intermolecular potentials, it is worth assessing up to what extent are the approximations involved in this model, i.e., decoupling of the BC rotation from the He-atom orbital angular momenta and Born–Oppenheimer separation of the BC stretch versus the He motions, accurate enough. These issues have been previously tackled elsewhere for the 4He2–Br2(X) system, which contains a heavy dopant [Roncero et al., Int. J. Quantum Chem. 107, 2756 (2007)]. Here, we consider a similar cluster but with a much lighter dopant such as N2(X). Although the model does not provide the correct energy levels for the cluster, positions and intensities of the main detectable lines of the vibrotational Raman spectrum at low temperature are accurately reproduced.This work has been partially supported by the DGICYT Spanish Grant Nos. FIS2007-62006 and CTQ2004-02415/BQU. M.P.de L.-C. acknowledges the support of a MEC-CSIC\udSpanish Grant No. 2007501004. The calculations presented here were performed at Centro de Cálculo of IMAFF (CSIC).Peer reviewe

Exact, Born–Oppenheimer, and quantum-chemistry-like calculations in helium clusters doped with light molecules: The He2N2(X) system