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The electronic structure of negatively charged fullerenes : From monomers to dimers
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- Naderi, Fereshteh (author)
- Islamic Azad University
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- Veryazov, Valera (author)
- Lund University,Lunds universitet,Beräkningskemi,Enheten för fysikalisk och teoretisk kemi,Kemiska institutionen,Institutioner vid LTH,Lunds Tekniska Högskola,Computational Chemistry,Physical and theoretical chemistry,Department of Chemistry,Departments at LTH,Faculty of Engineering, LTH
- (creator_code:org_t)
- Author(s), 2017
- 2017
- English.
- In: Proceedings of the International Conference of Computational Methods in Sciences and Engineering 2017, ICCMSE 2017. - : Author(s). - 9780735415966 ; 1906
- Conference paper (peer-reviewed)
Abstract
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- Multiconfigurational second order perturbation theory was employed in order to describe the ground and excited states of negatively charged fullerenes C60 and fullerene dimers C120. The calculations were performed for all possible spin states. The obtained results can be used to understand the electronic structure of fullerides.
Subject headings
- NATURVETENSKAP -- Kemi -- Teoretisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Theoretical Chemistry (hsv//eng)
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- kon (subject category)
- ref (subject category)
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