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The electronic spectrum of C60
Karlstad University, Faculty of Health, Science and Technology (starting 2013), Department of Mathematics and Computer Science (from 2013).ORCID iD: 0000-0001-6302-7006
2020 (English)In: Chemical Physics Letters, ISSN 0009-2614, E-ISSN 1873-4448, Vol. 739, p. 1-5, article id 136976Article in journal (Refereed) Published
Abstract [en]

Using the CASSCF/CASPT2 methodology the electronic transitions HOMO → LUMO, HOMO → LUMO+1, HOMO-1 → LUMO and HOMO-2 → LUMO are determined for C60.Comparison to experiment suggests an accuracy better than 0.3 eV. Some illustrative examples are (with experimental data within parentheses) the first excited state, 3T2g, at 1.54 eV (1.60 eV), the two lowest-lying 1T1u states (for spin- and symmetry-allowed transitions) at 3.09 eV (3.08 eV) and 3.19 eV (3.30 eV) and the lowest singlet excited states (1Gg, 1T1g, 1T2g , 1Hg) at [1.84, 1.95] eV (1.90 eV with mainly 1Gg and 1T1g and minor 1T2g character).

Place, publisher, year, edition, pages
Elsevier, 2020. Vol. 739, p. 1-5, article id 136976
Keywords [en]
CASSCF, CASPT2, C60, electronic spectrum
National Category
Chemical Sciences
Research subject
Chemistry
Identifiers
URN: urn:nbn:se:kau:diva-76496DOI: 10.1016/j.cplett.2019.136976ISI: 000507233300084OAI: oai:DiVA.org:kau-76496DiVA, id: diva2:1388451
Available from: 2020-01-24 Created: 2020-01-24 Last updated: 2020-02-20Bibliographically approved

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Andersson, Kerstin

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