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

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

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One way to address this issue is to combine first-principles dynamics with automatic interpolation of PESs. For nonadiabatic dynamics, interpolation alone is problematic because the adiabatic PESs often have sharp features near the region of strong interstate coupling. Any smooth interpolating function will fail to reproduce these sharp features in the PESs as well as the often strongly varying nonadiabatic coupling. While both difficulties can be avoided by using a diabatic representation of the electronic states, we insist on using the adiabatic representation in the AIMS method for two reasons.

Contours are labeled in eV. (Figure adapted from Ref. ) Because ethylene is the shortest unsaturated hydrocarbon, its photochemistry is special in some respects. Simple particle-in-a-box considerations suggest (and theory and experiment confirm) that ethylene will have the largest excitation energy (as compared to longer conjugated systems). At the same time, ethylene also has a small number of internal modes. Consequently, photoexcitation of ethylene leads to fragmentation in addition to the isomerization that is the hallmark of longer polyenes [149–151].

However, this decomposition occurs on a longer timescale, and only rarely have we observed 486 michal ben-nun and todd. j. 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).

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