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

DSpace/Manakin Repository

Show simple item record

dc.contributor.author Simon i Rabasseda, Sílvia
dc.contributor.author Duran i Portas, Miquel
dc.date.issued 1997
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.issn 0021-9606 (versió paper)
dc.identifier.issn 1089-7690 (versió electrònica)
dc.identifier.uri http://hdl.handle.net/10256/3298
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
dc.format.mimetype application/pdf
dc.language.iso eng
dc.publisher American Institute of Physics
dc.relation.isformatof Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.474505
dc.relation.ispartof © Journal of Chemical Physics, 1997, vol. 107, núm. 5, p. 1529-1535
dc.relation.ispartofseries 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.identifier.doi http://dx.doi.org/10.1063/1.474505


Files in this item

 

Show simple item record

Related Items

Search DUGiDocs


Browse

My Account

Statistics

Impact

This file is restricted

The file you are attempting to access is a restricted file and requires credentials to view. Please login below to access the file.

  1. We will contact you via the email address you have provided us.