Potential-energy contours for

Figures 7-11 show potential energy contours for two-dimensional cuts through these three surfaces. The contour sets are labelled by 0. and where the z axis points from molecule 1 to...

Fig. 16. Potential energy contours for the H + D2O system as a function of the OH and one OD bond length. In each panel, the energy has been minimized with respect to the remaining degrees-of-freedom in the vicinity of the minimum energy paths. In (a) the saddle point for the abstraction reaction, and in (b) the shallow < >, minimum for the exchange reaction are marked with X.

Figure 8 Top Potential energy as a function of position for a one-dimensional system. Bottom Potential-energy contours for an atom moving in two dimensions.

Figure 2. Initial ( (/a) and final ( J/b) state potential-energy contours for the complete (two-mode) active space the abscissa refers to the inner-sphere mode and the ordinate governs the low-frequency active solvent mode. The difference in frequencies leads to a curved reaction path. Equilibrium coordinate values for the reactant ( j/A) and product ( J/b) states are labeled qA and qB, respectively. For the case of qin, qB° - qA° = Aqin°, as given by Eq. 16.

Venkatachalam and Ramachandran (1967) have evaluated the various nonbonded potential functions described in Section VB, by using them to calculate nonbonded potential energy contours for the dipeptide glycyl-L-alanine and for helical poly-L-alanine. The functions considered were those of Brant and Flory (1965c), De Santis et al. (1965), Scott and... 

Fignre 18. Potential energy contours for the SFH HOCO surface. The OCO nuclei are fixed, while the H atom maps out the contours, which are spaced by 2500cm". (a) is for the OCO nuclei at the CO2 equilibrium geometry. The system is repulsive except for a shallow well at the C2V positions. In (b), OCO is bent by 15°, resulting in cis and trans wells. In (c), OCO is bent by 30°. The cis and trans wells are more available than in (b), with entrance barriers of 18,000 and 16,000 cm , respectively. In (d), one CO bond is stretched to 2.50 Bohr with OCO bent by 20°. The cis and trans HOCO wells are much deeper than in (b) or (c), and shallow cis and trans wells appear further out. 

Carefully evaluated potential energy contours for proton transfer to and from the H-adsorption sites, using as vigorous theoretical methods as possible and considering resonance effects in the activated state... 

Figure 27.8 Potential energy contours for two harmonic vibrational modes, which are orthogonal to the reaction coordinate, for the Cl + CH, reaction at s = -0.49 Oo on the reaction coordinate. The straight line is the direction u, of the reaction-path curvature vector and the symbols are turning points for zero-point harmonic motion along g, (square), gj (triangle), and u, (circle).

Figure 12 (Top) two trapped quasiperiodic orbits at fixed energy superimposed on potential energy contours for the De Leon-Berne Hamiltonian at = 0.65 (see Figure 23 for the potential energy surface). (Below) The Poincare map for this system at this energy, with the surface of section defined at fixed <]2 with p2 > 0. The trajectories above are connected with their corresponding map locations below. Note that whereas these relatively regular motions lie on tori, most of the Poincare map is broken up, indicating that most motions at this energy are chaotic. Reprinted with permission from Ref. 119.

Potential energy contours for 0i=(P as functions of R and are shown in Fig. 4. These contours are constructed by interpolating between the computed points by cubic splines. Notice the position of the conical intersection and the presence of an energy barrier of about 0.4 eV above the entrance channel, that separates the region of the conical intersection from the relative minimum region, found at... 

Fig. 3.1. Potential energy contours for an atom-diatom reaction. The Jacobi coordinates of arrangement a are sketched. (Reprinted, by permission, from Launay, J.M. in Dynamical Processes in Molecular Physics Delgado-Barrio, G. (Ed.) (Institute of Physics Publishing, Bristol and Philadelphia, 1991), p.97. Copyright 1991 Institute of Physics Publishing.)...

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