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Spin-coupled descriptions of organic reactivity

Valence bond theory has undergone something of a resurgence in chemistry over the last few decades, with a key role being played by so-called modern valence bond approaches such as spin-coupled theory. Given that spin-coupled theory uses the most general wavefunction based on a single orbital product, it arguably represents the highest level of theory at which one can obtain such models directly, thereby combining useful accuracy with highly visual descriptions of correlated electronic structure. We survey recent applications of spin-coupled theory to the electronic rearrangements associated with the bondbreaking and bond-formation processes along the minimum energy paths in organic chemical reactions

Universitat de Girona. Departament de Química

Universitat de Girona. Institut de Química Computacional

Author: Cooper, David
Date: 2010 July 8
Abstract: Valence bond theory has undergone something of a resurgence in chemistry over the last few decades, with a key role being played by so-called modern valence bond approaches such as spin-coupled theory. Given that spin-coupled theory uses the most general wavefunction based on a single orbital product, it arguably represents the highest level of theory at which one can obtain such models directly, thereby combining useful accuracy with highly visual descriptions of correlated electronic structure. We survey recent applications of spin-coupled theory to the electronic rearrangements associated with the bondbreaking and bond-formation processes along the minimum energy paths in organic chemical reactions
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Citation: Cooper, D. (2010). Spin-coupled descriptions of organic reactivity. A ’IX Girona Seminar’. Girona: Universitat. [Consulta 7 setembre 2010]. Disponible a: http://hdl.handle.net/10256.1/1736
Document access: http://hdl.handle.net/10256.1/1736
Language: eng
Publisher: Universitat de Girona. Departament de Química
Universitat de Girona. Institut de Química Computacional
Collection: IX Girona Seminar
Rights: Aquest document està subjecte a una llicència Creative Commons: Reconeixement - No comercial - Compartir igual (by-nc-sa)
Rights URI: http://creativecommons.org/licenses/by-nc-sa/3.0/es/deed.ca
Subject: Química quàntica -- Congressos
Quantum chemistry -- Congresses
Title: Spin-coupled descriptions of organic reactivity
Type: info:eu-repo/semantics/lecture
Repository: DUGiMedia

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