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A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application
Simon i Rabasseda, Sílvia; Duran i Portas, Miquel
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
26-03-2011
Camps elèctrics
Electrons--Distribució
Enllaços químics
Quàntums, Teoria dels
Chemical bonds
Electric fields
Electron distribution
Quantum theory
Tots els drets reservats
Artículo
American Institute of Physics
         

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