Particle in a One-Dimensional Box as a Model for the Description of Conjugated Systems
The usual «particle in a one-dimensional box» model for the description of the first absorption band of conjugated polyenes is criticized because it leads to the wrong prediction that the energy of the highest occupied molecular orbital (HOMO) is independent of the chain length, which means that th...
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| Format: | Article |
| Language: | deu |
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Swiss Chemical Society
1987-08-01
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| Series: | CHIMIA |
| Online Access: | https://www.chimia.ch/chimia/article/view/9804 |
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| _version_ | 1850283594548772864 |
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| author | Gion Calzaferri |
| author_facet | Gion Calzaferri |
| author_sort | Gion Calzaferri |
| collection | DOAJ |
| description |
The usual «particle in a one-dimensional box» model for the description of the first absorption band of conjugated polyenes is criticized because it leads to the wrong prediction that the energy of the highest occupied molecular orbital (HOMO) is independent of the chain length, which means that the redox potential change for the oxidation of these dyes with increasing chain length cannot be described. It is shown how this serious deficiency of the otherwise still very useful model can be eliminated without loss of simplicity.
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| format | Article |
| id | doaj-art-927b341c395e4005bc12fe12eef75287 |
| institution | OA Journals |
| issn | 0009-4293 2673-2424 |
| language | deu |
| publishDate | 1987-08-01 |
| publisher | Swiss Chemical Society |
| record_format | Article |
| series | CHIMIA |
| spelling | doaj-art-927b341c395e4005bc12fe12eef752872025-08-20T01:47:45ZdeuSwiss Chemical SocietyCHIMIA0009-42932673-24241987-08-01417-810.2533/chimia.1987.248Particle in a One-Dimensional Box as a Model for the Description of Conjugated SystemsGion Calzaferri0Institut für Anorganische, Analytische und Physikalische Chemie Universität Bern Freiestrasse 3, CH-3012 Bern The usual «particle in a one-dimensional box» model for the description of the first absorption band of conjugated polyenes is criticized because it leads to the wrong prediction that the energy of the highest occupied molecular orbital (HOMO) is independent of the chain length, which means that the redox potential change for the oxidation of these dyes with increasing chain length cannot be described. It is shown how this serious deficiency of the otherwise still very useful model can be eliminated without loss of simplicity. https://www.chimia.ch/chimia/article/view/9804 |
| spellingShingle | Gion Calzaferri Particle in a One-Dimensional Box as a Model for the Description of Conjugated Systems CHIMIA |
| title | Particle in a One-Dimensional Box as a Model for the Description of Conjugated Systems |
| title_full | Particle in a One-Dimensional Box as a Model for the Description of Conjugated Systems |
| title_fullStr | Particle in a One-Dimensional Box as a Model for the Description of Conjugated Systems |
| title_full_unstemmed | Particle in a One-Dimensional Box as a Model for the Description of Conjugated Systems |
| title_short | Particle in a One-Dimensional Box as a Model for the Description of Conjugated Systems |
| title_sort | particle in a one dimensional box as a model for the description of conjugated systems |
| url | https://www.chimia.ch/chimia/article/view/9804 |
| work_keys_str_mv | AT gioncalzaferri particleinaonedimensionalboxasamodelforthedescriptionofconjugatedsystems |