Conical intersections parameters

The conical parameters describe the topography of the conical intersection. The directions for g, h, and h relate the abstract x, y, z directions to actual molecular... 

Figure 8. Li + H2 Ground-state population as a function of time for a representative initial basis function (solid line) and the average over 25 (different) initial basis functions sampled (using a quasi-classical Monte Carlo procedure) from the Lit2/j) + H2(v — 0, j — 0) initial state at an impact parameter of 2 bohr. Individual nonadiabatic events for each basis function are completed in less than a femtosecond (solid line) and due to the sloped nature of the conical intersection (see Fig. 7), there is considerable up-funneling (i.e., back-transfer) of population from the ground to the excited electronic state. (Figure adapted from Ref. 140.)...

Parameters of Model I, Which Represents a Three-Mode Model of the Si — S2 Conical Intersection in Pyrazine [173] ... 

Figure 11 Computed Sj/S0 conical intersection structure for benzene. The relevant geometrical parameters are in angstrom units. The —(CH)3— kink is framed. (From Ref. 25).

Figure 22 DBH ground state equilibrium structure 3 and molecular and electronic structure for the computed low-lying real crossing 10,11. In this system the S1(n-ic )/ S0, T2(n-7ill )/T1(rc-7i 1 ) conical intersections and the T1(Tt-7t ,)/S0 and T2(n-7i,l )/S0 triplet/singlet crossings occur at the same molecular structure. The relevant geometrical parameters are in angstrom units.

Table 8-1. S, energy and Cremer-Pople parameters for the ring puckering conical intersections in aminopyrimidine, pyridone and pyrrole. Energies relative to the S0 energy in the ground state equilibrium geometry. The values in parenthesis are the CP parameters for the equivalent MXSs in 9H-adenine using the geometries given in [5]...

Fig. 3 First-order conical intersection picture plot of the 3-coordinate model potential energy surface (3) along coordinates and Q 2 (a) and and (b). Parameter values a = b = c = 0.2 a = 0.2 p = 0.25...

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