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Wavepacket propagation

The standard semiclassical methods are surface hopping and Ehrenfest dynamics (also known as the classical path (CP) method [197]), and they will be outlined below. More details and comparisons can be found in [30-32]. The multiple spawning method, based on Gaussian wavepacket propagation, is also outlined below. See [1] for further infomiation on both quantum and semiclassical non-adiabatic dynamics methods. [Pg.290]

In addition to wavepackets propagated along effective potentials corresponding to individual trajectories, we also propagate in CI-CSP the CSP wavefunc-tions, governed by the average potentials Vj(qj,t) of Eq. (24). The CI-CSP ansatz for the total wavepacket of the system is then as follows ... [Pg.370]

B. Semiclassical Herman-Kluk-Type Frozen Gaussian Wavepacket Propagation Method... [Pg.95]

A mixed DVR (discrete variable representation)43 for all the radial coordinates and basis set representations for the angular coordinates are used in the wavepacket propagation.44... [Pg.417]

An overview of the time-dependent wavepacket propagation approach for four-atom reactions together with the construction of ab initio potential energy surfaces sufficiently accurate for quantum dynamics calculations has been presented. Today, we are able to perform the full-dimensional (six degrees-of-freedom) quantum dynamics calculations for four-atom reactions. With the most accurate YZCL2 surface for the benchmark four-atom reaction H2 + OH <-> H+H2O and its isotopic analogs, we were able to show the following ... [Pg.459]


See other pages where Wavepacket propagation is mentioned: [Pg.238]    [Pg.2305]    [Pg.250]    [Pg.250]    [Pg.258]    [Pg.272]    [Pg.272]    [Pg.275]    [Pg.373]    [Pg.85]    [Pg.98]    [Pg.106]    [Pg.173]    [Pg.410]    [Pg.410]    [Pg.412]    [Pg.417]    [Pg.420]    [Pg.459]    [Pg.465]    [Pg.66]   
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See also in sourсe #XX -- [ Pg.72 , Pg.74 , Pg.76 , Pg.82 , Pg.84 , Pg.338 , Pg.356 ]




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