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Force-modified potential energy surface

FMPES Force-modified potential energy surface ... [Pg.38]

The effect of subjecting molecules to F can be described through the concept of a force-modified potential energy surface (FMPES). If one considers the typical case in which F is applied between two positions in a molecule, the FMPES takes on the form of... [Pg.41]

In contrast to the molecular dynamics based studies mentioned so far, this approach applies a constant force, as opposed to a constant pulling velocity to the molecule. Using the results from the simulations, a force modified potential energy surface was constructed according to ... [Pg.123]

Changes in molecular properties on isotopic substitution are purely mass effects in that the force constants of the molecule are unaltered. Ground state geometry is unchanged and decompositions of the iso-topically distinct molecules occur over identical potential energy surfaces. These conditions hold to the extent that the Bom—Oppenheimer approximation separating nuclear and electronic motions is valid. Vibrational frequencies and moments of inertia are modified by isotopic... [Pg.122]

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Potential forces

Potential modifier

Surface forces

Surface modifiers

Surface modifying

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