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Title: Full empirical potential curves for the X{sup 1}Σ{sup +} and A{sup 1}Π states of CH{sup +} from a direct-potential-fit analysis

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{sup 1}Σ{sup +} and A{sup 1}Π states of CH{sup +} and its isotopologues that reproduce all of the data (on average) within their assigned uncertainties. For the ground X{sup 1}Σ{sup +} state, this fully quantum mechanical “Direct-Potential-Fit” analysis yielded an improved empirical well depth of D{sub e} = 34 362.8(3) cm{sup −1} and equilibrium bond length of r{sub e} = 1.128 462 5 (58) Å. For the A{sup 1}Π state, the resulting well depth and equilibrium bond length are D{sub e} = 10 303.7(3) cm{sup −1} and r{sub e} = 1.235 896 (14) Å, while the electronic isotope shift from the hydride to the deuteride is ΔT{sub e} = − 5.99(±0.08) cm{sup −1}.
Authors:
;  [1]
  1. Department of Chemistry, University of Waterloo, Waterloo, Ontario N2L 3G1 (Canada)
Publication Date:
OSTI Identifier:
22489733
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 144; Journal Issue: 2; Other Information: (c) 2016 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; ABSORPTION; BOND LENGTHS; BORN-OPPENHEIMER APPROXIMATION; DEUTERIDES; DISSOCIATION; EMISSION; GLOBAL ANALYSIS; PHOTOLYSIS; POTENTIAL ENERGY; QUANTUM MECHANICS; SPECTROSCOPY