A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application

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dc.contributor.author	Simon i Rabasseda, Sílvia
dc.contributor.author	Duran i Portas, Miquel
dc.date	1997
dc.date.accessioned	2011-03-26T03:29:46Z
dc.date.available	2011-03-26T03:29:46Z
dc.date.issued	2011-03-26T03:29:46Z
dc.identifier.citation	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
dc.identifier.citation	1089-7690 (versió electrònica)
dc.identifier.citation	0021-9606 (versió paper)
dc.identifier.uri	http://hdl.handle.net/10256/3298
dc.format	application/pdf
dc.language.iso	eng
dc.publisher	American Institute of Physics
dc.relation	http://dx.doi.org/10.1063/1.474505
dc.relation	© Journal of Chemical Physics, 1997, vol. 107, núm. 5, p. 1529-1535
dc.relation	Articles publicats (D-Q)
dc.rights	Tots els drets reservats
dc.subject	Camps elèctrics
dc.subject	Electrons--Distribució
dc.subject	Enllaços químics
dc.subject	Quàntums, Teoria dels
dc.subject	Chemical bonds
dc.subject	Electric fields
dc.subject	Electron distribution
dc.subject	Quantum theory
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.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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