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Pseudo-Jahn-Teller intersection

JAHN TELLER AND PSEUDO-JAHN TELLER INTERSECTIONS SPECTROSCOPY AND VIBRONIC DYNAMICS... [Pg.429]

Jahn Teller and Pseudo-Jahn—Teller Intersections... [Pg.431]

Jahn—Teller and Pseudo-Jahn-Teller Intersections... [Pg.447]

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. [Pg.442]

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]. [Pg.203]

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... [Pg.448]

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. ... [Pg.769]

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... [Pg.136]

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... 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...

See other pages where Pseudo-Jahn-Teller intersection is mentioned: [Pg.353]    [Pg.355]    [Pg.374]    [Pg.335]    [Pg.336]    [Pg.337]    [Pg.578]    [Pg.921]    [Pg.10]    [Pg.346]    [Pg.351]    [Pg.431]    [Pg.770]    [Pg.124]    [Pg.3170]    [Pg.52]    [Pg.324]    [Pg.78]   
See also in sourсe #XX -- [ Pg.456 ]




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