Pseudo-Jahn-Teller intersection

JAHN TELLER AND PSEUDO-JAHN TELLER INTERSECTIONS SPECTROSCOPY AND VIBRONIC DYNAMICS... 

Jahn Teller and Pseudo-Jahn—Teller Intersections... 

Jahn—Teller and Pseudo-Jahn-Teller Intersections... 

H. Koppel, Jahn-Teller and pseudo-Jahn-Teller intersections Spectroscopy and vibronic dynamics, in Conical Intersections, Electronic Structure, Dynamics and Spectroscopy, W. Domcke, R. Yarkony, H. Koppel, Eds., World Scientific, Singapore, 2004, pp. 429 72. 

The 3d ab initio simulations [4] for Na3 are based, in a similar way, on three ab initio potential-energy surfaces for Na3(X), Na3(B), and Na3(X), with 3d ab initio dipole coupling between Na3(X) and Na3(B) evaluated by V. Bonacic-Koutecky et al. [5] plus Condon-type coupling between Na3(B) and Na3(X). Additional potential-energy surfaces interfere at the conical intersections of the pseudo-Jahn-Teller distorted Na3(B) state (see Ref. 6), but we have tested carefully [4] that these interferences are negligible in the frequency domains of the experimental femtosecond/picosecond laser pulse experiments [7] as well as in the continuous-wave experiments [8]. 

Vibronic Coupling in Inorganic Systems Photochemistry, Conical Intersections, and the Jahn-Teller and Pseudo-Jahn-Teller Effects Russell G. Mckinlay, Justyna M. Zurek and Martin J. Paterson... 

Simulations of femtosecond time-resolved photoelectron spectra have first been performed with this formalism for a three-mode model of the S1-S2 conical intersection in pyrazine (see below). With the same technique, Schon and Koppel have explored the real-time detection of pseudo-rotational motion due to Jahn-Teller and pseudo-Jahn-Teller couplings in Na3. The same problem has been addressed within the perturbational formalism by Dobbyn and Hutson.Charron and Suzor-Weiner have treated the femtosecond photoionization dynamics of Nal within the non-perturbative approach, considering also passive control scenarios to influence the fragmentation pattern of Nal. ... 

McKinlay RG, Zurek JM, Paterson MJ (2010) Vibronic coupling in inorganic systems photochemistry, conical intersections, and the Jahn-Teller and pseudo-Jahn-Teller effects. Adv Inorg Chem 62 351-390... 

Fig. 11 Representation of lowest adiabatic potential of singlet (S = 0) and triplet (S = 1) Fe(CO)4 around T Jahn-Teller conical intersection at tetrahedral (7 ) geometry. There are three equivalent two-dimensional troughs in the space spanned by each pair-wise selection of equal L-M-L angles (boxed vs unboxed). The topological connectivity where the troughs intersect is indicated. There are two non-equivalent epikemel distortion directions E[ 2(Td,h) leading to 6 equivalent C2v minima ( ), and 12 equivalent Cs(x) saddle-points respectively. The non-Berry pseudo-rotation barrier is very small ( 5kcal mol ). CASSCF optimised geometrical parameters for singlet and triplet states are shown at the top left...

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