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Theoretical calculations on the potential energy curves of electronic states of CF: Rydberg states of CF above the lowest ionization limit

Theoretical calculations on the potential energy curves of electronic states of CF: Rydberg states of CF above the lowest ionization limit,10.1016/j.c

Theoretical calculations on the potential energy curves of electronic states of CF: Rydberg states of CF above the lowest ionization limit  
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Adiabatic potential energy curves of forty doublet electronic states of CF have been determined by configuration interaction calculations, over the range of internuclear distances R from 1.8 to 50.0bohr. Rydberg states of CF converging to excited electronic states of the cation are calculated above the ground state of CF+ at short R. Rydberg-valence interactions result in a complicated pattern of avoided crossings at intermediate R, leading to predissociation of the Rydberg states as well as to a rationalization of production of ground state F(2P0)+C(3P), and F(2P0)+C(1D) fragments from the dissociative recombination of CF++e−.
Journal: Chemical Physics Letters - CHEM PHYS LETT , vol. 508, no. 1, pp. 17-21, 2011
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