Item


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

© Journal of Chemical Physics, 1997, vol. 107, núm. 5, p. 1529-1535

American Institute of Physics

Author: Simon i Rabasseda, Sílvia
Duran i Portas, Miquel
Date: 1997
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
Format: application/pdf
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
ISSN: 0021-9606 (versió paper)
1089-7690 (versió electrònica)
Document access: http://hdl.handle.net/10256/3298
Language: eng
Publisher: American Institute of Physics
Collection: Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.474505
Articles publicats (D-Q)
Is part of: © Journal of Chemical Physics, 1997, vol. 107, núm. 5, p. 1529-1535
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: DUGiDocs

Subjects

Authors


Warning: Unknown: write failed: No space left on device (28) in Unknown on line 0

Warning: Unknown: Failed to write session data (files). Please verify that the current setting of session.save_path is correct (/var/lib/php5) in Unknown on line 0