Get AB INITIO Quantum molecular dynamics PDF

By Ben-nun M., Martinez T.J.

ISBN-10: 0471205044

ISBN-13: 9780471205043

ISBN-10: 0471264318

ISBN-13: 9780471264316

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Extra resources for AB INITIO Quantum molecular dynamics

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This picture of the ethylene photochemistry that involves pyramidalization and torsional motions, and both the V and Z states, is quite different from the conventional one centering on the torsional coordinate and the role of the V state. One of the advantages of AIMS is the ability to describe bond rearrangement. In Fig. 12 we show a sample of the kinds of reactive events that are observed in the simulations. Both panels show the time evolution of individual basis functions that are used to construct the time-dependent basis set.

Middle panels: During the disrotatory motion the simplest description of the electronic wavefunction requires two determinants. In one determinant both electrons are in the fa orbital, and in the other they are both in the fb orbital. Both orbitals (fa and fb ) show significant s–p mixing, which is a consequence of the significant disrotatory motion. Right panels: When the disrotatory motion is completed, the excited-state wavefunction is described by a single determinant in which both electrons are in the fb orbital.

The inferred time constant of 180 fs is in agreement with the expected subpicosecond dynamics. The decay is clearly nonexponential and its onset is delayed: Appreciable decay from the excited state does not begin until approximately 50 fs after the excitation. The results shown in Fig. 10 have been directly compared to recent pump-probe experiments of Radloff and co-workers [152], where the probe pulse induces ionization of the excited state. Assuming exponential decay of the ionizable excited state, Radloff and co-workers obtained a lifetime of 30Æ 15 fs.

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AB INITIO Quantum molecular dynamics by Ben-nun M., Martinez T.J.


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