期刊
PURE AND APPLIED CHEMISTRY
卷 81, 期 8, 页码 1397-1411出版社
WALTER DE GRUYTER GMBH
DOI: 10.1351/PAC-CON-08-06-04
关键词
Jahn-Teller effect; DFT; cobaltocene; vibronic coupling; intrinsic reaction coordinate
资金
- Swiss National Science Foundation
- Serbian Ministry of Science and Environmental Protection [142017G]
- Foreign Students of the Swiss Government (ESKAS)
A detailed discussion of the potential energy surface of bis(cyclopentadienyl)cobalt(II), cobaltocene, is given. Vibronic coupling coefficients are calculated using density functional theory (DFT). Results are in good agreement with experimental findings. On the basis of our calculation, there is no second-order Jahn-Teller (JT) effect as predicted by group theory. The JT distortion can be expressed as a linear combination of all totally symmetric normal modes of the low-symmetry, minimum-energy conformation. The out-of-plane ring deformation is the most important mode. The JT distortion is analyzed by seeking the path of minimal energy of the adiabatic potential energy surface.
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