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

机译:光化学势能面的建模:圆锥形相交及其在光学控制中的应用

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摘要

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
机译:圆锥形相交(CI)是具有相同能量的两个或多个状态的势能面(PES)中的点。它们是了解光化学过程的基础。这些点不是孤立点,CI在PES之间形成缝。研究它们的一种方法是找到最小能量CI(MECI)。因此,本文提出了一种新的寻找MECI的算法:双牛顿-拉夫森(DNR)。该算法已在高斯程序中实现,用于全量子计算和ONIOM计算。已使用其他算法对测试集进行了测试,结果正确。利用PES和MECI的研究有可能为控制光工艺提出新的策略。本文提出了一种新的控制策略,该方法利用共振和非共振两种激光来控制富勒维光旋转,以获得斯塔克效应。已经用量子分子动力学模拟了该策略。仿真表明,该控制已实现

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    Ruiz-Barragán Sergi;

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  • 年度 2014
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  • 原文格式 PDF
  • 正文语种 eng
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