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AB INITIO STUDY OF INTERMOLECULAR INTERACTIONS IN BENZENE DIMER CATION

Please use this identifier to cite or link to this item: http://hdl.handle.net/1811/29927

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Title: AB INITIO STUDY OF INTERMOLECULAR INTERACTIONS IN BENZENE DIMER CATION
Creators: Sadygov, R. G.; Lim, E. C.
Issue Date: 1995
Abstract: Intermolecular interactions play a key role in a variety of chemical processes ranging from formation of van der Waals clusters to strongly bound charge-transfer complexes. The study of dimers provides new insights into the nature of intermolecular bond forces. This talk will discuss results of ab initio studies of the benzene homodimer cation. Partial geometry optimization and linear changes of intermonomer coordinates have been used to probe the shape of the intermolecular potential energy surface. It is of primary interest in the investigation of virtually all properties of the dimer. The calculations have been carried out on $UCIS/6-31G^{\ast}$ level of the theory for several initial conformations. More sophisticated methods have been employed to study the electron and charge transfer effects in selected geometries.
URI: http://hdl.handle.net/1811/29927
Other Identifiers: 1995-FC-13
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