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Transition coordinate

In Fig. 18 the transition coordinates (Section 6.6.) of the three calculated transition states are shown for illustration of the above discussion. These eigenvectors give a quantitative picture of the atomic motions (towards the minima linked by the transition states) when crossing the respective barriers along the minimum energy path. As expected the transition coordinates of the Cs- and C2 -conformations are symmetric with respect to the mirror plane and the twofold axis, respectively, indicating the conservation of these symmetry elements during the associated transitions. (The transition coordinate of the Cj-form... [Pg.203]

Fig. 18. Top transition coordinates (with symmetry species) of conformational transition states of cyclohexane (top and side views). Hydrogen displacements are omitted. The displacement amplitudes given are towards the C2v-symmetric boat form, and towards >2-symmetric twist forms (from left), respectively. Inversion of these displacements leads to the chair and an equivalent T>2-form, respectively. Displacements of obscured atoms are given as open arrows, obscured displacements as an additional top. See Fig. 17 for perspective conformational drawings. Bottom pseudorotational normal coordinates (with symmetry species) of the Cs- and C2-symmetric transition states. The phases of the displacement amplitudes are chosen such that a mutual interconversion of both forms results. The two conformations are viewed down the CC-bonds around which the ring torsion angles - 7.3 and - 13.1° are calculated (Fig. 17). The displacement components perpendicular to the drawing plane are comparatively small. - See text for further details. Fig. 18. Top transition coordinates (with symmetry species) of conformational transition states of cyclohexane (top and side views). Hydrogen displacements are omitted. The displacement amplitudes given are towards the C2v-symmetric boat form, and towards >2-symmetric twist forms (from left), respectively. Inversion of these displacements leads to the chair and an equivalent T>2-form, respectively. Displacements of obscured atoms are given as open arrows, obscured displacements as an additional top. See Fig. 17 for perspective conformational drawings. Bottom pseudorotational normal coordinates (with symmetry species) of the Cs- and C2-symmetric transition states. The phases of the displacement amplitudes are chosen such that a mutual interconversion of both forms results. The two conformations are viewed down the CC-bonds around which the ring torsion angles - 7.3 and - 13.1° are calculated (Fig. 17). The displacement components perpendicular to the drawing plane are comparatively small. - See text for further details.
Keywords Spin transition Coordination polymers Bistability Hofmann-like clathrates Supramolecular networks... [Pg.244]

The normal reaction coordinate at the transition state corresponding to a vibration with an imaginary frequency. Motion along the transition coordinate will lead to either reactants or products See Reaction Coordinate... [Pg.683]

TRANSIENT-STATE KINETIC METHODS CHEMICAL KINETICS TRANSITION COORDINATE REACTION COORDINATE PHYSICAL ORGANIC CHEMISTRY NOMENCLATURE... [Pg.785]

Figure 13. The whole structure of the phase space in a nutshell. P is the equilibrium point, E is the energy, (q) are the collective bath coordinates, and ( ) is the collective transition coordinates. The cental manifold of P is Cp, and the stable and unstable manifolds are indicated by S/U. Figure 13. The whole structure of the phase space in a nutshell. P is the equilibrium point, E is the energy, (q) are the collective bath coordinates, and ( ) is the collective transition coordinates. The cental manifold of P is Cp, and the stable and unstable manifolds are indicated by S/U.
The term has also been used interchangeably with the term transition coordinate, applicable to the coordinate in the immediate vicinity of the potential energy maximum. Being more specific, the name transition coordinate is to be preferred in that context. [Pg.232]

Type of electronic transition Coordination geometry, compound (host lattice for doped solids) Normal coordinate (where indicated in the reference), vibrational frequency (cm ) AQ (dim.-less units) References... [Pg.565]

Prompted by the need for a theoretieal formulation of the mechanisms of solid-solid transitions in various areas of condensed-matter physics Blanco et proposed a symmetry-based, non-displacive mechanism for the first-order B3 B1 phase transition exhibited by many binary semiconductors. Potential energy surfaces and an AIM analysis were used to describe the atomic rearrangements, the energy profile along the transition coordinate, and the effects of the external pressure on this profile. [Pg.438]

So far we concentrated on the single particle crossing the barrier, but for a set of coupled equations of motion, as discussed in Section 9.8, the formalism is equally valid. The results of this chapter so far can be summarized using Eq. (9.33) as follows if the friction f = 0, we get classical TST if the friction acts on the reaction coordinate directly, we get Kramers s theory and if we let the friction act on a coordinate coupled to the, itself frictionless barrier transition coordinate, we get the Brownian oscillator model described in Section 9.8. [Pg.236]


See other pages where Transition coordinate is mentioned: [Pg.202]    [Pg.205]    [Pg.273]    [Pg.683]    [Pg.186]    [Pg.458]    [Pg.7]    [Pg.390]    [Pg.431]    [Pg.268]    [Pg.237]    [Pg.242]    [Pg.562]    [Pg.222]    [Pg.126]   
See also in sourсe #XX -- [ Pg.268 ]




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