Quantum Chemical Studies of Intermolecular Interactions
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| dc.contributor |
Helsingin yliopisto, matemaattis-luonnontieteellinen tiedekunta, kemian laitos |
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| dc.contributor |
Helsingfors universitet, matematisk-naturvetenskapliga fakulteten, kemiska institutionen |
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| dc.contributor |
University of Helsinki, Faculty of Science, Department of Chemistry, Laboratory for Instruction in Swedish |
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| dc.contributor.author |
Wang, Cong |
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| dc.date.accessioned |
2010-11-25T12:00:07Z |
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| dc.date.available |
2010-11-25T12:00:07Z |
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| dc.date.issued |
2010-06-09 |
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| dc.identifier.uri |
URN:ISBN:978-952-10-6333-6 |
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| dc.identifier.uri |
http://hdl.handle.net/10138/21064 |
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| dc.description.abstract |
This thesis studies the intermolecular interactions in (i) boron-nitrogen based systems for hydrogen splitting and storage, (ii) endohedral complexes, A@C60, and (iii) aurophilic dimers. We first present an introduction of intermolecular interactions. The theoretical background is then described. The research results are summarized in the following sections. In the boron-nitrogen systems, the electrostatic interaction is found to be the leading contribution, as 'Coulomb Pays for Heitler and London' (CHL). For the endohedral complex, the intermolecular interaction is formulated by a one-center expansion of the Coulomb operator 1/rab. For the aurophilic attraction between two C2v monomers, a London-type formula was derived by fully accounting for the anisotropy and point-group symmetry of the monomers. |
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| dc.description.abstract |
Ei saatavilla |
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| dc.language.iso |
en |
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| dc.publisher |
Helsingin yliopisto |
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| dc.publisher |
Helsingfors universitet |
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| dc.publisher |
University of Helsinki |
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| dc.relation.isformatof |
URN:ISBN:978-952-92-7443-7 |
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| dc.relation.isformatof |
Helsinki: 2010 |
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| dc.rights |
Julkaisu on tekijänoikeussäännösten alainen. Teosta voi lukea ja tulostaa henkilökohtaista käyttöä varten. Käyttö kaupallisiin tarkoituksiin on kielletty. |
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| dc.rights |
This publication is copyrighted. You may download, display and print it for Your own personal use. Commercial use is prohibited. |
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| dc.rights |
Publikationen är skyddad av upphovsrätten. Den får läsas och skrivas ut för personligt bruk. Användning i kommersiellt syfte är förbjuden. |
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| dc.subject |
fysikaalinen kemia |
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| dc.title |
Quantum Chemical Studies of Intermolecular Interactions |
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| dc.type.ontasot |
Väitöskirja (artikkeli) |
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| dc.type.ontasot |
Doctoral dissertation (article-based) |
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| dc.type.ontasot |
Doktorsavhandling (sammanläggning) |
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| dc.ths |
Pyykkö, Pekka |
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| dc.opn |
Klopper, Wim |
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| dc.type.dcmitype |
Text |
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