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Quantum Chemical Studies of Intermolecular Interactions

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Title: Quantum Chemical Studies of Intermolecular Interactions
Author: Wang, Cong
Contributor: University of Helsinki, Faculty of Science, Department of Chemistry, Laboratory for Instruction in Swedish
Thesis level: Doctoral dissertation (article-based)
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.Ei saatavilla
URI: URN:ISBN:978-952-10-6333-6
Date: 2010-06-09
Copyright information: This publication is copyrighted. You may download, display and print it for Your own personal use. Commercial use is prohibited.
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