BORN-OPPENHEIMER-BREAKDOWN;
LASER-INDUCED-FLUORESCENCE;
GROUND-STATE;
BAND SYSTEM;
SHAPE RESONANCES;
ENERGY CURVES;
SPECTROSCOPIC ANALYSIS;
MOLECULAR-CONSTANTS;
DIATOMIC-MOLECULES;
ELECTRONIC STATES;
D O I:
10.1063/1.4939274
中图分类号:
O64 [物理化学(理论化学)、化学物理学];
学科分类号:
070304 ;
081704 ;
摘要:
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 Sigma(+) and A1 Pi states of CH+ and its isotopologues that reproduce all of the data (on average) within their assigned uncertainties. For the ground X-1 Sigma(+) state, this fully quantum mechanical " Direct-Potential-Fit" analysis yielded an improved empirical well depth of D-e = 34 362.8(3) cm-1 and equilibrium bond length of r(e) = 1.128 462 5 (58) angstrom. For the A1. state, the resulting well depth and equilibrium bond length are D-e = 10 303.7(3) cm(-1) and r(e) = 1.235 896 (14) angstrom, while the electronic isotope shift from the hydride to the deuteride is.Te = -5.99(+/- 0.08) cm(-1). (C) 2016 AIP Publishing LLC.