Multiconfigurational second order perturbation theory was employed in order to describe the ground and excited states of C60^-n. Different choices of the active spaces are discussed and the possibility to apply multic...Multiconfigurational second order perturbation theory was employed in order to describe the ground and excited states of C60^-n. Different choices of the active spaces are discussed and the possibility to apply multiconfigurational theory to study C12o 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 C60^-3 and pairs C60^-1- C60^-5 and C60^-2- C60^-4 shows that the probability to create a charge alternation in fullerides is small.展开更多
文摘Multiconfigurational second order perturbation theory was employed in order to describe the ground and excited states of C60^-n. Different choices of the active spaces are discussed and the possibility to apply multiconfigurational theory to study C12o 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 C60^-3 and pairs C60^-1- C60^-5 and C60^-2- C60^-4 shows that the probability to create a charge alternation in fullerides is small.
