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Energy close to IRC

A hypersurface of the potential energy represents an rapensive product. We have first to calculate the potential energy for a grid of points. K we assume that ten points per coordinate is a sufficient number, then we have to perform 10  [Pg.783]

Intetmolecular Motion of Electrons and Nuclei Chemical Reactions [Pg.784]

Are all the points necessary For example, if we assume low energies, the system will in practice, stay close to the IRC. Why, therefore, worry about other points This idea was exploited by Miller, Handy and Adams. They decided to introduce the coordinates that are natural for the problem of motion in the reaction drainpipe . The approach corresponds to point 4 from p. 770. [Pg.784]

This formula Hamilton function of the reaction path) has the following form  [Pg.784]

The potential energy, close to the ERC, can be approximated harmonic approximation) by [Pg.784]

Energy Close to IRC Vibrational Adiabatic Approximation Vibrational Non-Adiabatic Model... [Pg.884]

Reaction Path Hamiltonian Method 14.5.1 Energy Close to IRC... [Pg.905]

The potential energy close to the IRC can be approximated (harmonic approximation) by... [Pg.906]

See other pages where Energy close to IRC is mentioned: [Pg.763]    [Pg.783]    [Pg.905]    [Pg.763]    [Pg.783]    [Pg.905]    [Pg.344]    [Pg.338]    [Pg.338]    [Pg.311]    [Pg.703]    [Pg.344]    [Pg.127]    [Pg.417]    [Pg.461]    [Pg.885]    [Pg.338]    [Pg.791]    [Pg.885]    [Pg.913]    [Pg.444]    [Pg.57]    [Pg.180]    [Pg.160]    [Pg.178]    [Pg.353]    [Pg.25]    [Pg.25]    [Pg.101]    [Pg.321]    [Pg.2446]    [Pg.160]    [Pg.404]   


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