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  • Title: Theoretical spectroscopy of the N2HAr+ complex.
    Author: Brites V, Dopfer O, Hochlaf M.
    Journal: J Phys Chem A; 2008 Nov 06; 112(44):11283-90. PubMed ID: 18855365.
    Abstract:
    The six-dimensional potential energy surface of the electronic ground state of N2HAr+ is determined by ab initio computations at the CCSD(T) level of theory. The potential energy surface is used to derive a set of spectroscopic data for N2HAr+ and N2DAr+ using second order perturbation theory. Full six-dimensional (6-D) rotation-vibration computations are also carried out using an analytical representation of the surface for J=0 and 1, in order to deduce the rovibrational spectra of N2HAr+ and its deuterated isotopomer. Our variationally determined anharmonic wavenumbers differ by less than 15 cm(-1) from the most accurate experimental values. Strong anharmonic resonances are found between the rovibrational levels of both cations even at low energies.
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