DUGiDocsA quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application
dc.contributor.author
dc.date.accessioned
2011-03-23T12:49:22Z
dc.date.available
2010-12-14T12:55:30Z
2011-03-23T12:49:22Z
dc.date.issued
1997
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Simon, S., i Duran, M. (1997). A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application. Journal of Chemical Physics, 107 (5), 1529-1535. Recuperat 23 març 2011,a http://link.aip.org/link/doi/10.1063/1.474505
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0021-9606
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dc.description.abstract
Quantum molecular similarity (QMS) techniques are used to assess the response of the electron density of various small molecules to application of a static, uniform electric field. Likewise, QMS is used to analyze the changes in electron density generated by the process of floating a basis set. The results obtained show an interrelation between the floating process, the optimum geometry, and the presence of an external field. Cases involving the Le Chatelier principle are discussed, and an insight on the changes of bond critical point properties, self-similarity values and density differences is performed
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application/pdf
dc.language.iso
eng
dc.publisher
American Institute of Physics
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Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.474505
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© Journal of Chemical Physics, 1997, vol. 107, núm. 5, p. 1529-1535
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Articles publicats (D-Q)
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Tots els drets reservats
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dc.title
A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application
dc.type
info:eu-repo/semantics/article
dc.rights.accessRights
info:eu-repo/semantics/openAccess
dc.identifier.doi
dc.identifier.eissn
1089-7690