Treatment of the Multimode Jahn鈥揟eller Problem in Small Aromatic Radicals

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• 作者：Maja Gruden-Pavlovic虂 ; Pablo Garci虂a-Ferna虂ndez ; Ljubica Andjelkovic虂 ; Claude Daul ; Matija Zlatar
• 刊名：Journal of Physical Chemistry A
• 出版年：2011
• 出版时间：October 6, 2011
• 年：2011
• 卷：115
• 期：39
• 页码：10801-10813
• 全文大小：1382K
• 年卷期：v.115,no.39(October 6, 2011)
• ISSN：1520-5215

文摘

The family of the Jahn鈥揟eller (JT) active hydrocarbon rings, C_nH_n (n = 5鈥?), was analyzed by the means of multideterminantal density functional theory (DFT) approach. The multimode problem was addressed using the intrinsic distortion path (IDP) method, in which the JT distortion is expressed as a linear combination of all totally symmetric normal modes in the low symmetry minimum energy conformation. Partitioning of the stabilization energy into the various physically meaningful terms arising from Kohn鈥揝ham DFT has been performed to get further chemical insight into the coupling of the nuclear movements and the electron distribution.