000029568 001__ 29568
000029568 005__ 20131002114009.0
000029568 0248_ $$aoai:doc.rero.ch:20120710093610-RI$$punifr$$ppostprint$$prero_explore$$zcdu34$$zthesis_urn$$zreport$$zthesis$$zbook$$zcdu54$$zjournal$$zcdu16$$zpreprint$$zcdu1$$zdissertation
000029568 041__ $$aeng
000029568 080__ $$a54
000029568 100__ $$aAndjelković, Ljubica$$uCenter for Chemistry, IHTM, University of Belgrade, Serbia
000029568 245__ $$9eng$$aThe choice of the exchange-correlation functional for the determination of the jahn–teller parameters by the density functional theory
000029568 269__ $$c2012-06-22
000029568 520__ $$9eng$$aThe Jahn–Teller (JT) parameters for small, aromatic, organic radicals, CnHn (n = 4–7), bis(cyclopentadienyl)cobalt(II) (cobaltocene), a sodium cluster (Na3), a silver cluster (Ag3), the hexaflurocuprate(II) ion ([CuF6]4−), and tris(acetylacetonato)manganese(III) ([Mn(acac)3]) have been evaluated by the means of the multideterminantal density functional theory using the most common approximations, to clarify which type of exchange-correlation functional should be used in analysis of the JT effect. The results are compared with available experimental and theoretical data. The choice of the functional strongly depends on the chemical system at hand, but to obtain fast and qualitatively reliable results, the local density approximation may be taken as satisfactory, regardless of the diversity of the systems prone to a JT distortion.
000029568 695__ $$9eng$$amultideterminantal density functional theory ; exchange correlation functional ; Jahn Teller effect ; small aromatic organic radicals ; metal clusters ; organometallic compounds ; Werner type complexes
000029568 700__ $$aGruden-Pavlović, Maja$$uFaculty of Chemistry, University of Belgrade, Serbia
000029568 700__ $$aDaul, Claude$$uDepartment of Chemistry, University of Fribourg, Switzerland
000029568 700__ $$aZlatar, Matija$$uCenter for Chemistry, IHTM, University of Belgrade, Serbia
000029568 773__ $$g2012///-$$tInternational Journal of Quantum Chemistry
000029568 775__ $$gPublished version$$ohttp://dx.doi.org/10.1002/qua.24245
000029568 8564_ $$fdau_cec.pdf$$qapplication/pdf$$s170338$$uhttp://doc.rero.ch/record/29568/files/dau_cec.pdf$$yorder:1$$zpdf
000029568 8564_ $$fdau_cec_sm.pdf$$qapplication/pdf$$s133287$$uhttp://doc.rero.ch/record/29568/files/dau_cec_sm.pdf$$yorder:2$$zSupplementary material
000029568 918__ $$aFaculté des sciences$$bDécanat, Ch. du Musée 6A, 1700 Fribourg$$cChimie
000029568 919__ $$aUniversité de Fribourg$$bFribourg$$ddoc.support@rero.ch
000029568 980__ $$aPOSTPRINT$$bUNIFR$$fART_JOURNAL
000029568 990__ $$a20120710093610-RI