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Hybrid lineshapes

To describe symmetric lineshapes, Maltempo80 defined linear combinations of normalized Lorentzian and Gaussian lineshapes (hybrid lineshapes) as the function... [Pg.89]

The resulting fit for the case of the Gaussian is shown in Fig. 13. For the same fitting range, various hybrid lineshapes, corresponding to different values of r, were also fitted by rational functions and are shown in Fig. 14. [Pg.89]

One of the biggest limitations of current molecular dynamics calculations is that trajectories can only be followed for around 100 ps with reasonable computation times. This short time scale complicates the observation of activated phenomena and makes the method sensitive to the choice of initial conditions, since the simulation may not run long enough to adequately sample configuration space. 100 ps is far too short to model dynamics that affect the NMR lineshape, for which the time scale is typically on the order of a ms. As demonstrated by Thomas and coworkers 132 and others, hybrid approaches employing Monte Carlo methods and other methods in addition to molecular dynamics can extend these simulations to longer effective time scales. [Pg.184]


See other pages where Hybrid lineshapes is mentioned: [Pg.90]    [Pg.90]    [Pg.69]    [Pg.54]    [Pg.96]    [Pg.174]    [Pg.76]    [Pg.736]    [Pg.295]   
See also in sourсe #XX -- [ Pg.89 , Pg.90 ]




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