Hydrocarbon chains and rings: bond length alternation in finite molecules
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| 024 | 7 | 0 | |a 10.1007/s00214-015-1709-4 |2 doi |
| 035 | |a (NATIONALLICENCE)springer-10.1007/s00214-015-1709-4 | ||
| 245 | 0 | 0 | |a Hydrocarbon chains and rings: bond length alternation in finite molecules |h [Elektronische Daten] |c [Jenő Kürti, János Koltai, Bálint Gyimesi, Viktor Zólyomi] |
| 520 | 3 | |a 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. | |
| 540 | |a Springer-Verlag Berlin Heidelberg, 2015 | ||
| 690 | 7 | |a Peierls distortion |2 nationallicence | |
| 690 | 7 | |a Conjugated polymers |2 nationallicence | |
| 690 | 7 | |a Annulenes |2 nationallicence | |
| 690 | 7 | |a Longuet-Higgins-Salem model |2 nationallicence | |
| 690 | 7 | |a Density functional theory |2 nationallicence | |
| 700 | 1 | |a Kürti |D Jenő |u Department of Biological Physics, Eötvös University Budapest, P.O.B. 32, 1518, Budapest, Hungary |4 aut | |
| 700 | 1 | |a Koltai |D János |u Department of Biological Physics, Eötvös University Budapest, P.O.B. 32, 1518, Budapest, Hungary |4 aut | |
| 700 | 1 | |a Gyimesi |D Bálint |u Department of Biological Physics, Eötvös University Budapest, P.O.B. 32, 1518, Budapest, Hungary |4 aut | |
| 700 | 1 | |a Zólyomi |D Viktor |u Physics Department, Lancaster University, LA1 4YB, Lancaster, UK |4 aut | |
| 773 | 0 | |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/10(2015-10-01), 1-8 |x 1432-881X |q 134:10<1 |1 2015 |2 134 |o 214 | |
| 856 | 4 | 0 | |u https://doi.org/10.1007/s00214-015-1709-4 |q text/html |z Onlinezugriff via DOI |
| 898 | |a BK010053 |b XK010053 |c XK010000 | ||
| 900 | 7 | |a Metadata rights reserved |b Springer special CC-BY-NC licence |2 nationallicence | |
| 908 | |D 1 |a research-article |2 jats | ||
| 949 | |B NATIONALLICENCE |F NATIONALLICENCE |b NL-springer | ||
| 950 | |B NATIONALLICENCE |P 856 |E 40 |u https://doi.org/10.1007/s00214-015-1709-4 |q text/html |z Onlinezugriff via DOI | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Kürti |D Jenő |u Department of Biological Physics, Eötvös University Budapest, P.O.B. 32, 1518, Budapest, Hungary |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Koltai |D János |u Department of Biological Physics, Eötvös University Budapest, P.O.B. 32, 1518, Budapest, Hungary |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Gyimesi |D Bálint |u Department of Biological Physics, Eötvös University Budapest, P.O.B. 32, 1518, Budapest, Hungary |4 aut | ||
| 950 | |B NATIONALLICENCE |P 700 |E 1- |a Zólyomi |D Viktor |u Physics Department, Lancaster University, LA1 4YB, Lancaster, UK |4 aut | ||
| 950 | |B NATIONALLICENCE |P 773 |E 0- |t Theoretical Chemistry Accounts |d Springer Berlin Heidelberg |g 134/10(2015-10-01), 1-8 |x 1432-881X |q 134:10<1 |1 2015 |2 134 |o 214 | ||