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

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dc.contributor.author Torrent Sucarrat, Miquel
dc.contributor.author Gili Trujillo, Pedro
dc.contributor.author Duran i Portas, Miquel
dc.contributor.author Solà i Puig, Miquel
dc.date.issued 1996
dc.identifier.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
dc.identifier.issn 0021-9606 (versió paper)
dc.identifier.issn 1089-7690 (versió electrònica)
dc.identifier.uri http://hdl.handle.net/10256/3223
dc.description.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
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/10.1063/1.471693
dc.relation.ispartof © Journal of Chemical Physics, 1996, vol. 104, núm. 23, p. 9499-9510
dc.relation.ispartofseries Articles publicats (D-Q)
dc.rights Tots els drets reservats
dc.subject Anàlisi espectral
dc.subject Crom
dc.subject Chromium
dc.subject Spectrum analysis
dc.title Exploring chromium (VI) dioxodihalides chemistry: is density functional theory the most suitable tool?
dc.type info:eu-repo/semantics/article
dc.identifier.doi http://dx.doi.org/10.1063/1.471693

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