Density functional theory study of the Jahn-Teller effect in cobaltocene
2009 ◽
Vol 81
(8)
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pp. 1397-1411
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Keyword(s):
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.
2007 ◽
Vol 06
(03)
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pp. 549-562
1996 ◽
Vol 100
(38)
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pp. 15368-15382
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1999 ◽
Vol 299
(3-4)
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pp. 334-344
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1998 ◽
Vol 434
(1-3)
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pp. 135-137
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1998 ◽
Vol 66
(6)
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pp. 409-414
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2010 ◽
Vol 133
(5)
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pp. 054303
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1998 ◽
Vol 427
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pp. 117-121
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2000 ◽
Vol 104
(33)
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pp. 7856-7870
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2016 ◽
Vol 116
(9)
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pp. 710-717
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