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dc.creatorZlatar, Matija
dc.creatorSchläpfer, Carl-Wilhelm
dc.creatorDaul, Claude
dc.date.accessioned2019-09-19T07:35:44Z
dc.date.available2019-09-19T07:35:44Z
dc.date.issued2009
dc.identifier.isbn978-3-642-03431-2
dc.identifier.issn0172-6218
dc.identifier.urihttp://cer.ihtm.bg.ac.rs/handle/123456789/3092
dc.description.abstractA new method for the analysis of the adiabatic potential energy surfacesof Jahn–Teller (JT) active molecules is presented. It is based on the analogy betweenthe JT distortion and reaction coordinates. Within the harmonic approximation theJT distortion can be analysed as the linear combination of all totally symmetricnormal modes in the low symmetry minimum energy conformation. Contributionof the normal modes to the distortion, their energy contribution to the JT stabilisationenergy, the forces at high symmetry cusp and detailed distortion path canbe estimated quantitatively. This approach gives direct insight into the coupling ofelectronic structure and nuclear displacements. Further more, it is reviewed howmultideterminental DFT can be applied for the calculation of the JT parameters. Asexamples the results for VCl4, cyclopentadienyl radical and cobaltocene are given.sr
dc.language.isoensr
dc.publisherSpringer, Berlin, Heidelbergsr
dc.relationinfo:eu-repo/grantAgreement/MESTD/MPN2006-2010/142017/RS//sr
dc.relationSwiss National Science Foundationsr
dc.rightsrestrictedAccesssr
dc.sourceThe Jahn-Teller Effect Fundamentals and Implications for Physics and Chemistry - Springer Series in Chemical Physicssr
dc.subjectJahn-Teller effectsr
dc.subjectPotential Energy Surfacesr
dc.subjectVibronic Couplingsr
dc.subjectNormal Modessr
dc.subjectDensity Functional Theorysr
dc.subjectDFT calculationssr
dc.subjectDegenerate electronic statessr
dc.subjectReaction coordinatesr
dc.subjectConical intersectionssr
dc.titleA New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theorysr
dc.typebookPartsr
dc.rights.licenseARRsr
dcterms.abstractЗлатар, Матија; Даул, Цлауде; Сцхлäпфер, Царл-Wилхелм;
dc.rights.holderSpringer-Verlag Berlin Heidelberg 2009sr
dc.citation.volume97
dc.citation.spage131
dc.citation.epage165
dc.description.otherThe peer-reviewed version: [http://cer.ihtm.bg.ac.rs/handle/123456789/2665]sr
dc.identifier.doi10.1007/978-3-642-03432-9_6
dc.identifier.scopus2-s2.0-78149488770
dc.identifier.wos000292113400006
dc.type.versionpublishedVersionsr


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