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

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).

If this mixing is large, the extension is small because the delocalized nature of the Rydberg electrons leads these states to prefer only minor extension of the C– C bond. ˚ ) extended Previous theoretical studies [156] have found very slightly (% 0:05 A C– C bond lengths (for planar V-state ethylene). In contrast we find (using a SA6-CAS(2,6)Ã SD wavefunction) significant stretching of the C– C bond by ˚ . 139 A electronic states changes and the V state, which at the Franck–Condon geometry is the fourth excited state (S4), becomes the third excited state (S3) for ˚ .

J. ) Two additional TD basis functions are associated with the seed and are related to it by forward and backward propagation in time. Because classical mechanics guides the propagation of the nuclear basis functions, a single distinct path is traveled by the three basis functions. This path is defined by the basis function that at t ¼ 0 is most forward displaced in time, and all other basis functions belonging to the same seed follow this path. Because the spawning procedure is deterministic, this property carries over to the next generation of basis functions: The ones spawned by the ‘‘head’’ basis function define the path that is traversed by all the other spawned basis functions that are children of basis functions belonging to the same seed.

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