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Computational Chemistry & Theoretical Molecular Physics

Theoretical calculations on the potential energy curves of electronic states of CF and CF+

The radical CF and the cation CF+ are systems of particular interest in in the chemistry of interstellar fluorine as well as in materials plasma processing.   

The first comprehensive theoretical work on the electronic structure of the CF radical was carried out by I.D. Petsalakis (J. Chem. Phys. 110 (1999) 10730) and on  CF+  by G. Theodorakopoulos and I.D. Petsalakis (Chem. Phys. 254 (2000) 181)). The most recent work, (Chem. Phys. Lett. 508 (2011) 17), involved calculations towards the  rationalization of production of ground state F(2Po) + C(3P), and  F(2Po) + C(1D) fragments from the dissociative recombination of CF+ + e- (O. Novotny, et. al J. Phys.: Conf. Ser. 192 (2009) 012021).

Fig.1 Experimental ion beam results (A. Wolf, Max Plank Institute for nuclear physics, Heidelberg)

Our calculations determined Rydberg states of CF, between the two lowest ionization limits, correlating with the two lowest dissociation limits.

Figure 2: 2+ electronic states of CF

Figure 3: 2B1 electronic states of CF

Figure 4: 2A2 electronic states of CF

Figure 5: Electronic states of CF between the lowest two ionization limits

Figure 6: 2 states of CF between the lowest two ionization limits

 


 

 

 

 

 

 

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24.11.2013