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Full empirical potential curves for the X(1)Σ(+) and A(1)Π states of CH(+) from a direct-potential-fit analysis
Ist Teil von
The Journal of chemical physics, 2016-01, Vol.144 (2), p.024311-024311
Ort / Verlag
United States
Erscheinungsjahr
2016
Quelle
AIP Scitation Journals Complete
Beschreibungen/Notizen
All available "conventional" absorption/emission spectroscopic data have been combined with photodissociation data and translational spectroscopy data in a global analysis that yields analytic potential energy and Born-Oppenheimer breakdown functions for the X(1)Σ(+) and A(1)Π states of CH(+) and its isotopologues that reproduce all of the data (on average) within their assigned uncertainties. For the ground X(1)Σ(+) state, this fully quantum mechanical "Direct-Potential-Fit" analysis yielded an improved empirical well depth of De = 34 362.8(3) cm(-1) and equilibrium bond length of re = 1.128 462 5 (58) Å. For the A(1)Π state, the resulting well depth and equilibrium bond length are De = 10 303.7(3) cm(-1) and re = 1.235 896 (14) Å, while the electronic isotope shift from the hydride to the deuteride is ΔTe = - 5.99(±0.08) cm(-1).