Intrinsic Distortion Path in the analysis of the Jahn-Teller effect
Само за регистроване кориснике
2010
Чланак у часопису (Објављена верзија)
Метаподаци
Приказ свих података о документуАпстракт
The multideterminental-DFT approach was performed in order to calculate the Jahn-Teller (JT) parameters for the JT active molecules. Within the harmonic approximation the JT distortion can be analysed as a linear combination of all totally symmetric normal modes in any of the low symmetry minimum energy conformation, which allows to calculate the Intrinsic Distortion Path (IDP), exactly from the high symmetry point to the low symmetry configuration. Results obtained by both methods are consistent and give direct insight into the coupling of electronic structure and nuclear movements. As examples, the results for Cu-3 cluster, cobaltocene and manganocene are reported.
Кључне речи:
Intrinsic Distortion Path / Jahn-Teller Effect / Density Functional Theory / Cu-3 / MetallocenesИзвор:
Journal of Molecular Structure-Theochem, 2010, 954, 1-3, 86-93Издавач:
- Elsevier
Финансирање / пројекти:
DOI: 10.1016/j.theochem.2010.04.020
ISSN: 0166-1280
WoS: 000280928900012
Scopus: 2-s2.0-77954658771
Институција/група
IHTMTY - JOUR AU - Zlatar, Matija AU - Gruden-Pavlović, Maja AU - Schläpfer, Carl-Wilhelm AU - Daul, Claude PY - 2010 UR - https://cer.ihtm.bg.ac.rs/handle/123456789/699 AB - The multideterminental-DFT approach was performed in order to calculate the Jahn-Teller (JT) parameters for the JT active molecules. Within the harmonic approximation the JT distortion can be analysed as a linear combination of all totally symmetric normal modes in any of the low symmetry minimum energy conformation, which allows to calculate the Intrinsic Distortion Path (IDP), exactly from the high symmetry point to the low symmetry configuration. Results obtained by both methods are consistent and give direct insight into the coupling of electronic structure and nuclear movements. As examples, the results for Cu-3 cluster, cobaltocene and manganocene are reported. PB - Elsevier T2 - Journal of Molecular Structure-Theochem T1 - Intrinsic Distortion Path in the analysis of the Jahn-Teller effect VL - 954 IS - 1-3 SP - 86 EP - 93 DO - 10.1016/j.theochem.2010.04.020 ER -
@article{ author = "Zlatar, Matija and Gruden-Pavlović, Maja and Schläpfer, Carl-Wilhelm and Daul, Claude", year = "2010", abstract = "The multideterminental-DFT approach was performed in order to calculate the Jahn-Teller (JT) parameters for the JT active molecules. Within the harmonic approximation the JT distortion can be analysed as a linear combination of all totally symmetric normal modes in any of the low symmetry minimum energy conformation, which allows to calculate the Intrinsic Distortion Path (IDP), exactly from the high symmetry point to the low symmetry configuration. Results obtained by both methods are consistent and give direct insight into the coupling of electronic structure and nuclear movements. As examples, the results for Cu-3 cluster, cobaltocene and manganocene are reported.", publisher = "Elsevier", journal = "Journal of Molecular Structure-Theochem", title = "Intrinsic Distortion Path in the analysis of the Jahn-Teller effect", volume = "954", number = "1-3", pages = "86-93", doi = "10.1016/j.theochem.2010.04.020" }
Zlatar, M., Gruden-Pavlović, M., Schläpfer, C.,& Daul, C.. (2010). Intrinsic Distortion Path in the analysis of the Jahn-Teller effect. in Journal of Molecular Structure-Theochem Elsevier., 954(1-3), 86-93. https://doi.org/10.1016/j.theochem.2010.04.020
Zlatar M, Gruden-Pavlović M, Schläpfer C, Daul C. Intrinsic Distortion Path in the analysis of the Jahn-Teller effect. in Journal of Molecular Structure-Theochem. 2010;954(1-3):86-93. doi:10.1016/j.theochem.2010.04.020 .
Zlatar, Matija, Gruden-Pavlović, Maja, Schläpfer, Carl-Wilhelm, Daul, Claude, "Intrinsic Distortion Path in the analysis of the Jahn-Teller effect" in Journal of Molecular Structure-Theochem, 954, no. 1-3 (2010):86-93, https://doi.org/10.1016/j.theochem.2010.04.020 . .