10.1021/jp806452w.s001
Vincent Brites
Vincent
Brites
Otto Dopfer
Otto
Dopfer
Majdi Hochlaf
Majdi
Hochlaf
Theoretical Spectroscopy of the N<sub>2</sub>HAr<sup>+</sup> Complex
American Chemical Society
2008
CCSD
N 2HAr
order perturbation theory
ab initio computations
Strong anharmonic resonances
rovibrational
energy surface
2008-11-06 00:00:00
Journal contribution
https://acs.figshare.com/articles/journal_contribution/Theoretical_Spectroscopy_of_the_N_sub_2_sub_HAr_sup_sup_Complex/2902366
The six-dimensional potential energy surface of the electronic ground state of N<sub>2</sub>HAr<sup>+</sup> is determined by<i></i> ab initio computations at the CCSD(T) level of theory. The potential energy surface is used to derive a set of spectroscopic data for N<sub>2</sub>HAr<sup>+</sup> and N<sub>2</sub>DAr<sup>+</sup> 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 <i>J</i>=0 and 1, in order to deduce the rovibrational spectra of N<sub>2</sub>HAr<sup>+</sup> and its deuterated isotopomer. Our variationally determined anharmonic wavenumbers differ by less than 15 cm<sup>−1</sup> from the most accurate experimental values. Strong anharmonic resonances are found between the rovibrational levels of both cations even at low energies.