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Exploring chromium (VI) dioxodihalides chemistry: is density functional theory the most suitable tool?

A comparative systematic study of the CrO2F2 compound has been performed using different conventional ab initio methodologies and density functional procedures. Two points have been analyzed: first, the accuracy of results yielded by each method under study, and second, the computational cost required to reach such results. Weighing up both aspects, density functional theory has been found to be more appropriate than the Hartree-Fock (HF) and the analyzed post-HF methods. Hence, the structural characterization and spectroscopic elucidation of the full CrO2X2 series (X=F,Cl,Br,I) has been done at this level of theory. Emphasis has been given to the unknown CrO2I2 species, and specially to the UV/visible spectra of all four compounds. Furthermore, a topological analysis in terms of charge density distributions has revealed why the valence shell electron pair repulsion model fails in predicting the molecular shape of such CrO2X2 complexes

© Journal of Chemical Physics, 1996, vol. 104, núm. 23, p. 9499-9510

American Institute of Physics

Author: Torrent Sucarrat, Miquel
Gili Trujillo, Pedro
Duran i Portas, Miquel
Solà i Puig, Miquel
Date: 1996
Abstract: A comparative systematic study of the CrO2F2 compound has been performed using different conventional ab initio methodologies and density functional procedures. Two points have been analyzed: first, the accuracy of results yielded by each method under study, and second, the computational cost required to reach such results. Weighing up both aspects, density functional theory has been found to be more appropriate than the Hartree-Fock (HF) and the analyzed post-HF methods. Hence, the structural characterization and spectroscopic elucidation of the full CrO2X2 series (X=F,Cl,Br,I) has been done at this level of theory. Emphasis has been given to the unknown CrO2I2 species, and specially to the UV/visible spectra of all four compounds. Furthermore, a topological analysis in terms of charge density distributions has revealed why the valence shell electron pair repulsion model fails in predicting the molecular shape of such CrO2X2 complexes
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Citation: Torrent, M., Gili, P., Duran, M. i Solà, M. (1996). Exploring chromium (VI) dioxodihalides chemistry: is density functional theory the most suitable tool?. Journal of Chemical Physics, 104 (23), 9499-9510. Recuperal 7 febrer 2011, a http://link.aip.org/link/JCPSA6/v104/i23/p9499/s1
ISSN: 0021-9606 (versió paper)
1089-7690 (versió electrònica)
Document access: http://hdl.handle.net/10256/3223
Language: eng
Publisher: American Institute of Physics
Collection: Reproducció digital del document publicat a: http://dx.doi.org/10.1063/1.471693
Articles publicats (D-Q)
Is part of: © Journal of Chemical Physics, 1996, vol. 104, núm. 23, p. 9499-9510
Rights: Tots els drets reservats
Subject: Anàlisi espectral
Crom
Chromium
Spectrum analysis
Title: Exploring chromium (VI) dioxodihalides chemistry: is density functional theory the most suitable tool?
Type: info:eu-repo/semantics/article
Repository: DUGiDocs

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