Kraska, Thomas 
ORCID: 0000-0001-5098-7534
(2019).
Quantum mechanics in chemistry class: the linear and the cyclic particle in a box model applied to dyes and aromats.
ChemKon, 26 (6).
S. 250 - 261.
WEINHEIM:
WILEY-V C H VERLAG GMBH.
ISSN 1521-3730
Abstract
Today quantum mechanics plays a significant role in chemistry. Program packages are available that allow quantum mechanical calculations in many areas of chemistry as well as material and engineering science. Doubtless quantum mechanics is part of university education, nevertheless, it is possible to teach the main features in the final year of high school chemistry. Here, one can merely focus on the principles related to topics which are already part of the curricula. The model of a particle in a one dimensional box discussed here is taught in German high school physics with a different focus but on a similar level and hence pupils are in principle not overtaxed by this topic. This model relatively simply allows to present the basic features of quantum mechanics and it is approximately applicable to linear and cyclic pi electron systems. The major approximation is that the potential energy in the box is zero while the potential energy of the atoms in actually given by a periodic Coulomb potential. The approximation employed here aims on the application of the simple model, that itself is solved exactly, to more complex molecules. Deviations in the electron distribution between the box potential and the periodic Coulomb potential are discussed.
| Item Type: | Journal Article | ||||||||
| Creators: |
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| URN: | urn:nbn:de:hbz:38-142558 | ||||||||
| DOI: | 10.1002/ckon.201700500 | ||||||||
| Journal or Publication Title: | ChemKon | ||||||||
| Volume: | 26 | ||||||||
| Number: | 6 | ||||||||
| Page Range: | S. 250 - 261 | ||||||||
| Date: | 2019 | ||||||||
| Publisher: | WILEY-V C H VERLAG GMBH | ||||||||
| Place of Publication: | WEINHEIM | ||||||||
| ISSN: | 1521-3730 | ||||||||
| Language: | German | ||||||||
| Faculty: | Faculty of Mathematics and Natural Sciences | ||||||||
| Divisions: | Faculty of Mathematics and Natural Sciences > Department of Chemistry > Institute of Physical Chemistry | ||||||||
| Subjects: | no entry | ||||||||
| Uncontrolled Keywords: |
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| Refereed: | Yes | ||||||||
| URI: | http://kups.ub.uni-koeln.de/id/eprint/14255 |
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