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

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

American Institute of Physics

Author: Simon i Rabasseda, Sílvia
Duran i Portas, Miquel
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
Document access: http://hdl.handle.net/2072/116814
Language: eng
Publisher: American Institute of Physics
Rights: Tots els drets reservats
Subject: Camps elèctrics
Electrons--Distribució
Enllaços químics
Quàntums, Teoria dels
Chemical bonds
Electric fields
Electron distribution
Quantum theory
Title: A quantum molecular similarity analysis of changes in molecular electron density caused by basis set flotation and electric field application
Type: info:eu-repo/semantics/article
Repository: Recercat

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