Modelling of potential energy surfaces for photochemistry: conical intersections and application to optical control

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Conical Intersections (CI) are points in Potential Energy Surfaces (PES) of two or more states that have the same energy. They are fundamental to understand photo-chemical processes. These points are not isolated points, CI form seam between PES. One way to study they is to find the minimum energy CI (MECI). For this reason, in this thesis, a new algorithm for finding MECI has been proposed: Double Newton-Raphson (DNR). The algorithm has been implemented in Gaussian® program for fully-quantum calculations and ONIOM ones. It has been tested with other algorithms with a test set with correct results. Using studies of PES and MECI is possible to propose new strategies for control photo-processes. In this thesis, a new control strategy has been proposed for controlling the fulvene photo-rotation, using two different lasers, resonant and non-resonant, to obtain a Stark effect. This strategy has been simulated with quantum molecular dynamics. The simulations show that the control is achieved ​
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