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Multiconfigurational Study of the Electronic Structure of Negatively Charged Fullerens

Multiconfigurational Study of the Electronic Structure of Negatively Charged Fullerens
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摘要 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.
出处 《Journal of Chemistry and Chemical Engineering》 2017年第1期30-36,共7页 化学与化工(英文版)
关键词 FULLERENES FULLERIDES multiconfigurational theory electronic structure. 负电荷 电子结构 富勒烯 二阶微扰理论 低自旋态 C60 活动空间
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