In: Pure and Applied Chemistry, 2009, vol. 81, no. 8, p. 1397-1411
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In: Pure and Applied Chemistry, 2009, vol. 81, no. 8, p. 1397-1411
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...
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In: International Journal of Quantum Chemistry, 2003, vol. 91 (3), p. 418-431
In this article, we present a theoretical investigation about the mechanism of the photochemical formation and deactivation of the metastable states observed in nitroprusside ions. The quantum chemical calculations are based on density functional theory. The peculiar photochemical and photophysical behavior of this molecule has attracted chemists' interest for a while. Due to this interest, many...
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