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Density functional theory study of the multimode Jahn‐Teller problem in the fullerene anion
Author(s) -
Ramanantoanina Harry,
GrudenPavlovic Maja,
Zlatar Matija,
Daul Claude
Publication year - 2012
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.24080
Subject(s) - jahn–teller effect , degeneracy (biology) , distortion (music) , density functional theory , vibronic coupling , ion , fullerene , symmetry (geometry) , chemistry , molecule , endohedral fullerene , degenerate energy levels , computational chemistry , physics , molecular physics , condensed matter physics , quantum mechanics , mathematics , geometry , bioinformatics , amplifier , optoelectronics , cmos , biology
The fullerene anion, C 60 − , within the I h point group, is a spherical molecule subject to the T ⊗ h Jahn–Teller (JT) distortion. The descent in symmetry goes to the three epikernel subgroups, namely D 5 d , D 3 d , and D 2 h . The last one completely removes the electronic degeneracy, whereas D 5 d and D 3 d structures are subject to further JT distortion, leading to C 2 h minimum energy structure. The multideterminantal density functional theory approach was applied to calculate the JT parameters for all seven different structures of lower symmetry. The multimode problem in this system was addressed using the intrinsic distortion path method, in which the JT distortion is expressed as a linear combination of all totally symmetric normal modes in the particular low symmetry minimum energy conformation. Results obtained by both methods are consistent and give direct insight into the coupling of electronic distribution and nuclear movements in C 60 − . © 2012 Wiley Periodicals, Inc.