caa a22 4500 605487871 CHVBK 20210128100453.0 cr unu---uuuuu 210128e20151001xx s 000 0 eng 10.1007/s00214-015-1709-4 doi (NATIONALLICENCE)springer-10.1007/s00214-015-1709-4 Hydrocarbon chains and rings: bond length alternation in finite molecules [Elektronische Daten] [Jenő Kürti, János Koltai, Bálint Gyimesi, Viktor Zólyomi] We present a theoretical study of Peierls distortion in carbon rings. We demonstrate using the Longuet-Higgins-Salem model that the appearance of bond alternation in conjugated carbon polymers is independent of the boundary conditions and does in fact appear in carbon rings just as in carbon chains. We use the Hartree-Fock approximation and density functional theory to show that this behaviour is retained at the first principles level. Springer-Verlag Berlin Heidelberg, 2015 Peierls distortion nationallicence Conjugated polymers nationallicence Annulenes nationallicence Longuet-Higgins-Salem model nationallicence Density functional theory nationallicence Kürti Jenő Department of Biological Physics, Eötvös University Budapest, P.O.B. 32, 1518, Budapest, Hungary aut Koltai János Department of Biological Physics, Eötvös University Budapest, P.O.B. 32, 1518, Budapest, Hungary aut Gyimesi Bálint Department of Biological Physics, Eötvös University Budapest, P.O.B. 32, 1518, Budapest, Hungary aut Zólyomi Viktor Physics Department, Lancaster University, LA1 4YB, Lancaster, UK aut Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/10(2015-10-01), 1-8 1432-881X 134:10<1 2015 134 214 https://doi.org/10.1007/s00214-015-1709-4 text/html Onlinezugriff via DOI BK010053 XK010053 XK010000 Metadata rights reserved Springer special CC-BY-NC licence nationallicence 1 research-article jats NATIONALLICENCE NATIONALLICENCE NL-springer NATIONALLICENCE 856 40 https://doi.org/10.1007/s00214-015-1709-4 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Kürti Jenő Department of Biological Physics, Eötvös University Budapest, P.O.B. 32, 1518, Budapest, Hungary aut NATIONALLICENCE 700 1- Koltai János Department of Biological Physics, Eötvös University Budapest, P.O.B. 32, 1518, Budapest, Hungary aut NATIONALLICENCE 700 1- Gyimesi Bálint Department of Biological Physics, Eötvös University Budapest, P.O.B. 32, 1518, Budapest, Hungary aut NATIONALLICENCE 700 1- Zólyomi Viktor Physics Department, Lancaster University, LA1 4YB, Lancaster, UK aut NATIONALLICENCE 773 0- Theoretical Chemistry Accounts Springer Berlin Heidelberg 134/10(2015-10-01), 1-8 1432-881X 134:10<1 2015 134 214