Quantum reaction probabilities versus

Figure 2 presents quantum reaction probabilities versus energy for each of the eleven models. These probabilities refer to the triplet (lower) initial state, and the two probabilities, labeled Pn and P12, are for reaction to give the lower and upper final states, respectively. Note that the final states are defined in the adiabatic representation, and are roughly equal mixtures of singlet and triplet states that approximate the 113/2 and fIi/2 states of OH. Linear and semilog plots are included for each model, so as to show both the below-barrier (E<0.03187) and above-barrier results. A summary of the results is as follows ... 

Figure 3. Reaction probability versus total energy for the collinear Cl+HCl CIH+Cl reaction. The total energy is measured from the minimum of the asymptotic HCl potential well. The arrows and numbers on the abscissae indicate the vibrational energies and associated quantum numbers of the isolated HCl molecule (28).

Fig. 7. Exact quantum reaction probabilities for collinear 0( P) 4- H2(v=0) -> 0H(v =0) 4- H and 0H(v =l) 4- H versus total energy, E, for the DIM potential. The meanings of the three inner markers are given in the caption to Fig. 6. The outer marker denotes the energetic threshold for 0H(v =l).

In Figs. 1 and 2 we present results of accurately electronically adiabatic quantum mechanical reaction probabilities versus energy for the collinear H + H2(v) H2(v) + H reaction on the scalled SSMK and Porter-Karplus surfaces, respectively. In both of them, pronounced oscillations are clearly visible. In Fig. 3, similar... 

The energies Ek(p/) obtained from this diagonalisation give the so-called hyperspherical adiabats when plotted versus p. These hyperspherical adiabats correlate with different quantum states of reactants or products for large p and avoided crossing between them can indicate large reaction probabilities. 

The wavelength-dependent quantum yield of reaction Eq. (23) has been explained by a wavelength-dependent probability of Eq. (25) versus Eq. (26) 478>, possibly due to a hot ground-state molecule 4>. 

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