Details

Autor(en) / Beteiligte

• Cho, Young-Sang
• Le Roy, Robert J

Titel

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).