Methods Based on Interpolation Between Reactant and------------Product

1 Methods Based on Interpolation Between Reactant and Product 

These methods assume that the reactant and product geometries are known, and that a TS is located somewhere between these two end-points. They differ in how the interpolation is perfonned. It should be noted that many of the methods in this group do not actually locate the TS, they only locate a point close to it. The geometry can then be further refined by some of the local methods given in Section 14.5.9. 

The Linear Synchronous Transit (LST) method forms the geometry difference vector between the reactant and product, and locates the highest energy structure along this line. The assumption is that all variables change at the same rate along tire reaction path. 

The Linear Synchronous Transit (LST) method forms the geometry difference vector 

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Illustrating the Concepts 264 11.1 Geometry Convergence 264 11.1.1 Ah Initio Methods 264 11.1.2 DFT Methods 267 14.4 Choice of Coordinates 322 14.5 Transition Structure Optimization 327 14.5.1 Methods Based on Interpolation Between Reactant and Product 327 14.5.2 Linear and Quadratic Synchronous Transit 328... 

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