Chemical Bond Analysis in the Ten-Electron Series
Department of Physics, Chemistry and Biology Bachelor’s Thesis Chemical bond analysis in the ten-electron series Thomas Fransson LITH-IFM-G-EX–09/2112–SE Department of Physics, Chemistry and Biology Link¨opings universitet, SE-581 83 Link¨oping, Sweden Bachelor’s Thesis LITH-IFM-G-EX–09/2112–SE Chemical bond analysis in the ten-electron series Thomas Fransson Adviser: Patrick Norman IFM Examiner: Patrick Norman IFM Link¨oping, 4 June, 2009 Avdelning, Institution Datum Division, Department Date Computational Physics 2009-06-04 Department of Physics, Chemistry and Biology Link¨opings universitet, SE-581 83 Link¨oping, Sweden Spr˚ak Rapporttyp ISBN Language Report category — Svenska/Swedish Licentiatavhandling ISRN ⊠ ⊠ Engelska/English Examensarbete LITH-IFM-G-EX–09/2112–SE C-uppsats Serietitel och serienummer ISSN D-uppsats Title of series, numbering Ovrig¨ rapport — URL f¨or elektronisk version Titel Title Chemical bond analysis in the ten-electron series F¨orfattare Thomas Fransson Author Sammanfattning Abstract This thesis presents briefly the application of quantum mechanics on systems of chemical interest, i.e., the field of quantum chemistry and computational chem- istry. The molecules of the ten-electron series, hydrogen fluoride, water, ammonia, methane and neon, are taken as computational examples. Some applications of quantum chemistry are then shown on these systems, with emphasis on the na- ture of the molecular bonds. Conceptual methods of chemistry and theoretical chemistry for these systems are shown to be valid with some restrictions, as these interpretations does not represent physically measurable entities. The orbitals and orbital energies of neon is studied, the binding van der Waals- interaction resulting in a Ne2 molecule is studied with a theoretical bond length of 3.23 A˚ and dissociation energy of 81.75 µEh.
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