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

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

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Consequently, the electronic excitation results in geometric relaxation toward a stretched (formally the bond order is reduced from two to one) and twisted geometry. The conventional picture of photoisomerization indeed identifies torsion about the C – C bond as the reaction coordinate and concentrates on the pp and ppà electronic states. Computation of the ground and singly excited potential energy surfaces along this coordinate shows that this view is considerably oversimplified (regardless of the detailed way in which the bond and angle coordinates are allowed to vary).

The magnitude of RT controls the propensity to add new basis functions (the smaller the value of RT , the greater the number of basis functions that are likely to be added). As in the multielectronic state case, higher accuracy is achieved by increasing MULTISPAWN and decreasing RT . At each time step, and for a tunneling particle within each nuclear basis function, we check whether a tunneling event might be occurring. We first determine its current donor particle, defined as the current donor/acceptor particle to which it is closest.

Martı´nez Figure 12. Sample of reactive outcomes of ethylene photochemistry. Right and left panels represent different basis functions (traveling on the ground electronic state) spawned from the same parent basis function (traveling on the excited electronic state) at different points in time. The final populations of the two basis functions are 56% and 15% (right and left panels, respectively). The time traces denote the four C–H bond distances as a function of time for the two (different) groundstate basis functions.

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