IIIT Hyderabad Publications |
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Vibrational control of molecular systems in simple and complex environmentsAuthors: Harjinder Singh Conference: Proceedings of the National Symposium on "The Electronic Structure and Properties of Atoms and Molecules", UOH (HCU), Hyderabad, April 2008 Date: 2008-06-09 Report no: IIIT/TR/2008/14 AbstractControlling dynamics at the atomic level is a primary goal of chemists. In the last decade, Optimal control theory (OCT) has emerged as one comprehensive means of designing laser pulses for achieving prescribed dynamical goals. We have used OCT to obtain infrared laser pulses for the selective vibrational excitation of several different systems, from a simple diatomic to triatomic systems located in complex molecular environments. We will present our results obtained for the diatomic system HF applying OCT using different algorithmic methods, namely an iterative method, conjugate gradient method and genetic algorithms. The results of a new dynamic method for applying the penalty term needed to keep the power in the electric field of the laser within reasonable bounds will be discussed. For the triatomic FeCO, we use a two mathematical dimensional model of carboxy-myoglobin. Density functional theory is used to obtain the potential energy and dipole moment surfaces of the active site model. The Conjugate gradient method is employed to optimize the cost functional and to obtain the optimized laser pulses. Optimized laser fields are found which give virtually 100% excitation probability to preselected vibrational levels. Similar application to hydrogen bonding in a complex system will also be presented. Full paper: pdf Centre for Computational Natural Sciences and Bioinformatics |
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