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This work is licensed under a Creative Commons Attribution-NonCommercial 4.0 International License
Multiconfigurational Study of the Electronic Structure of Negatively Charged Fullerens
Fereshteh Naderi1 and Valera Veryazov
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DOI:10.17265/1934-7375/2017.01.005
Multiconfigurational second order perturbation theory was employed in order to describe the ground and excited states of C_60^(-n). Different choices of the active spaces are discussed and the possibility to apply multiconfigurational theory to study C_120 is investigated. The calculations were performed for all possible spin states (for selected charge) and show the preference of low spin state. The energy difference between two C_60^(-3) and pairs C_60^(-1)- C_60^(-5) and C_60^(-2)- C_60^(-4) shows that the probability to create a charge alternation in fullerides is small.
Fullerenes, fullerides, multiconfigurational theory, electronic structure
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