TY - JOUR
T1 - Accurate internuclear potential energy functions for the ground electronic states of NeH+ and ArH+
AU - Coxon, John A.
AU - Hajigeorgiou, Photos G.
PY - 2016/12/1
Y1 - 2016/12/1
N2 - All pure rotational and vibrational-rotational spectroscopic line positions available on the ground X1Σ+ electronic states of the rare gas hydride cations NeH+ and ArH+ have been employed in weighted least-squares direct fits to the potential energy functions, together with auxiliary functions describing breakdown of the Born-Oppenheimer approximation. All radial functions are represented by compact analytical models, and the spectroscopic line positions are reproduced to within the associated experimental uncertainties by the quantum-mechanical eigenvalues of the derived Hamiltonians. The potential energy functions are constrained to approach the theoretical radial behavior at long-range. Accurate vibrational term values and rotational and centrifugal distortion constants are provided for all stable isotopologues of NeH+ and ArH+ included in the least-squares fits.
AB - All pure rotational and vibrational-rotational spectroscopic line positions available on the ground X1Σ+ electronic states of the rare gas hydride cations NeH+ and ArH+ have been employed in weighted least-squares direct fits to the potential energy functions, together with auxiliary functions describing breakdown of the Born-Oppenheimer approximation. All radial functions are represented by compact analytical models, and the spectroscopic line positions are reproduced to within the associated experimental uncertainties by the quantum-mechanical eigenvalues of the derived Hamiltonians. The potential energy functions are constrained to approach the theoretical radial behavior at long-range. Accurate vibrational term values and rotational and centrifugal distortion constants are provided for all stable isotopologues of NeH+ and ArH+ included in the least-squares fits.
KW - ArH
KW - Born-Oppenheimer breakdown
KW - Direct-potential-fit
KW - NeH
KW - Potential energy functions
KW - Rare gas hydride cations
UR - http://www.scopus.com/inward/record.url?scp=84995553522&partnerID=8YFLogxK
U2 - 10.1016/j.jms.2016.08.002
DO - 10.1016/j.jms.2016.08.002
M3 - Article
AN - SCOPUS:84995553522
SN - 0022-2852
VL - 330
SP - 63
EP - 71
JO - Journal of Molecular Spectroscopy
JF - Journal of Molecular Spectroscopy
ER -