Big Chemical Encyclopedia

Chemical substances, components, reactions, process design ...

Articles Figures Tables About

Minimum energy coordinates interaction constants

The term H e is the electron correlation operator, the term H p corresponds to phonon-phonon interaction and H l corresponds to electron-phonon interaction. If we analyze the last term H l we see that when using crude approximation this corresponds to such phonons that force constant in eq. (17) is given as a second derivative of electron-nuclei interaction with respect to normal coordinates. Because we used crude adiabatic approximation in which minimum of the energy is at the point Rg, this is also reflected by basis set used. Therefore this approximation does not properly describes the physical vibrations i.e. if we move the nuclei, electrons are distributed according to the minimum of energy at point Rg and they do not feel correspondingly the R dependence. The perturbation term H) which corresponds to electron-phonon interaction is too large... [Pg.387]


See other pages where Minimum energy coordinates interaction constants is mentioned: [Pg.883]    [Pg.184]    [Pg.26]    [Pg.883]    [Pg.108]    [Pg.191]    [Pg.299]    [Pg.144]    [Pg.234]    [Pg.172]    [Pg.80]    [Pg.194]    [Pg.215]    [Pg.52]    [Pg.159]    [Pg.220]    [Pg.299]    [Pg.266]    [Pg.354]    [Pg.88]    [Pg.42]    [Pg.326]    [Pg.85]    [Pg.325]    [Pg.44]    [Pg.5]    [Pg.574]    [Pg.157]    [Pg.131]    [Pg.186]    [Pg.1173]    [Pg.131]    [Pg.1031]    [Pg.5]    [Pg.44]    [Pg.344]    [Pg.299]    [Pg.14]    [Pg.301]   
See also in sourсe #XX -- [ Pg.466 ]




SEARCH



1 energy minimum

Constant energy

Coordination interaction

Interaction constant

Interaction coordinate

Interaction energy

© 2024 chempedia.info