Theoretical spectroscopy of the N2HAr+ complex.
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.
Brites
Vincent
V
Université Paris-Est Laboratoire Modélisation et Simulation Multi Echelle, MSME FRE 3160 CNRS, 5 boulevard Descartes, 77454 Marne-la-Vallée, France.
Dopfer
Otto
O
Hochlaf
Majdi
M