dc.creator | Zlatar, Matija | |
dc.creator | Schläpfer, Carl-Wilhelm | |
dc.creator | Daul, Claude | |
dc.date.accessioned | 2019-04-19T11:41:40Z | |
dc.date.available | 2011-11-08 | |
dc.date.issued | 2009 | |
dc.identifier.isbn | 978-3-642-03431-2 | |
dc.identifier.issn | 0172-6218 | |
dc.identifier.uri | https://cer.ihtm.bg.ac.rs/handle/123456789/2665 | |
dc.description.abstract | A new method for the analysis of the adiabatic potential energy surfaces
of Jahn–Teller (JT) active molecules is presented. It is based on the analogy between
the JT distortion and reaction coordinates. Within the harmonic approximation the
JT distortion can be analysed as the linear combination of all totally symmetric
normal modes in the low symmetry minimum energy conformation. Contribution
of the normal modes to the distortion, their energy contribution to the JT stabilisation
energy, the forces at high symmetry cusp and detailed distortion path can
be estimated quantitatively. This approach gives direct insight into the coupling of
electronic structure and nuclear displacements. Further more, it is reviewed how
multideterminental DFT can be applied for the calculation of the JT parameters. As
examples the results for VCl4, cyclopentadienyl radical and cobaltocene are given. | en |
dc.language.iso | en | sr |
dc.publisher | Springer, Berlin, Heidelberg | sr |
dc.relation | info:eu-repo/grantAgreement/MESTD/MPN2006-2010/142017/RS// | sr |
dc.relation | Swiss National Science Foundation | sr |
dc.rights | embargoedAccess | sr |
dc.rights.uri | https://creativecommons.org/licenses/by-nc-nd/4.0/ | |
dc.source | The Jahn-Teller Effect Fundamentals and Implications for Physics and Chemistry - Springer Series in Chemical Physics | sr |
dc.subject | Jahn-Teller effect | sr |
dc.subject | Potential Energy Surface | sr |
dc.subject | Vibronic Coupling | sr |
dc.subject | Normal Modes | sr |
dc.subject | Density Functional Theory | sr |
dc.subject | DFT calculations | sr |
dc.subject | Degenerate electronic states | sr |
dc.subject | Reaction coordinate | sr |
dc.subject | Conical intersections | sr |
dc.title | A New Method to Describe the Multimode Jahn–Teller Effect Using Density Functional Theory | en |
dc.type | bookPart | sr |
dc.rights.license | BY-NC-ND | sr |
dcterms.abstract | Сцхлäпфер, Царл-Wилхелм; Даул, Цлауде; Златар, Матија; | |
dc.rights.holder | Springer-Verlag Berlin Heidelberg 2009 | sr |
dc.citation.volume | 97 | |
dc.citation.spage | 131 | |
dc.citation.epage | 165 | |
dc.citation.rank | M13 | |
dc.description.other | This is the author's version of the accepted,
peer-reviewed chapter:
Zlatar M., Schläpfer CW., Daul C. (2009) A New
Method to Describe the Multimode Jahn–Teller Effect
Using Density Functional Theory. In: Köppel H.,
Yarkony D., Barentzen H. (eds) The Jahn-Teller Effect.
Springer Series in Chemical Physics, vol 97. Springer,
Berlin, Heidelberg. DOI:
[https://doi.org/10.1007/978-3-642-03432-9_6] | en |
dc.description.other | Published version: [http://cer.ihtm.bg.ac.rs/handle/123456789/3092] | |
dc.identifier.doi | 10.1007/978-3-642-03432-9_6 | |
dc.identifier.fulltext | https://cer.ihtm.bg.ac.rs/bitstream/id/6302/jtmz.pdf | |
dc.identifier.scopus | 2-s2.0-78149488770 | |
dc.identifier.wos | 000292113400006 | |
dc.type.version | acceptedVersion | sr |