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Elementary atomic collision processes in early Universe
Dvořák, Jan ; Čížek, Martin (advisor) ; Houfek, Karel (referee)
Práce se zabývá kvantovou teorií rozptylu aplikovanou na reaktivní dvou- částicové srážky atom· a iont· v lokální aproximaci. Takovéto reakce vý- znamně ovlivnily vývoj raného vesmíru. Konkrétně jsou zde uvedeny vypočí- tané neelastické účinné pr·řezy dvou reakcí asociativního odtržení Li − a H, resp. Li a H − . Křivky potenciální energie byly získány z programového balíku pro kvantově chemické výpočty MOLPRO. Při řešení radiální Schrödinge- rovy rovnice s lokálním komplexním potenciálem byla použita Numerovova metoda. Účinné pr·řezy byly spočítány z komplexního fázového posunutí určeného z navázání numerického řešení na asymptotické řešení.
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Investigation of quantum reaction dynamics using semiclassical method.
Táborský, Jiří ; Čížek, Martin (advisor)
In the presented thesis we study quantum reaction dynamics of H2O- using semiclassical method. Using ab initio quantum potential evaluated on a fine grid we derive analytical formula for potential energy surface, which is used for solving classical equations of motion. A reaction path is analyzed using contour plots with a focus on a saddle point area. Reaction dynamics analysis is focused on properties of interaction probability and cross section depending on impact parameter, collision energy and initial vibrational state of interacting molecule. Final results are compared with experimental data.
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Iterative calculation of vibrational dynamics in electron scattering from molecule
Šarmanová, Martina ; Čížek, Martin (advisor) ; Tůma, Miroslav (referee)
The main focus of present thesis is the numerical solution of systems of linear algebraic equations arising from the physical model of a collision of an electron with a molecule. The first third of the thesis introduces the basic concepts used in the treatment of molecular vibrations. The description of the Jahn-Teller model of the vibronic dynamics of the in- termediate molecular anion in the form of the system of stationary Schrödinger equations is also included. Then, we show how this system of integro-differential equations can be transformed into a system of linear algebraic equations represented by a symmetric matix. In the second chapter, nine numerical methods (both direct and iterative), which have been chosen considering the character of the present problem, are discussed in detail. The explanation of the main idea of preconditioning of the problem concludes the theoretical part of the thesis. The last third of the thesis is dedicated to the numerical experiments. The main aim of the epxeriments was to compare the abovementioned methods with the emphasis on the usability within the scope of electron-molecule collision simulations. 1
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Investigation of quantum reaction dynamics using semiclassical method.
Táborský, Jiří ; Čížek, Martin (advisor)
In the presented thesis we study quantum reaction dynamics of H2O- using semiclassical method. Using ab initio quantum potential evaluated on a fine grid we derive analytical formula for potential energy surface, which is used for solving classical equations of motion. A reaction path is analyzed using contour plots with a focus on a saddle point area. Reaction dynamics analysis is focused on properties of interaction probability and cross section depending on impact parameter, collision energy and initial vibrational state of interacting molecule. Final results are compared with experimental data.
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Study of time evolution of metastable states in quantum mechanics
Gedeonová, Hedvika ; Kolorenč, Přemysl (advisor) ; Čížek, Martin (referee)
In this thesis, the metastable states are studied. The work focuses on a theoretical model of one or two metastable states decaying into a continuum of states which is bounded from below. We examine the time evolution of such systems and how it is affected by the energy of the metastable state(s) and by the position of the poles of the scattering matrix in the complex plane. We also look closely at the spectral line shape. Numerical integration of a system of differential equations is used for solving the problem of the time evolution and spectral line shape while Freshbach-Fano projection operator formalism is used for finding the position of the poles. The results are compared with first order perturbation theory and with semi-analytical formula obtained from adiabatic elimination of the continuum. The last part of the thesis is dedicated to an application of the model on neon-helium-neon cluster. 1
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Classical and quantum chaotic dynamics in reactive scattering of atoms and molecules.
Trnka, Jiří ; Čížek, Martin (advisor) ; Houfek, Karel (referee)
The thesis deals with quantum reaction dynamics of three-particle systems. The thesis summarizes main theoretical results about three-body problem in quantum mechanics. A simple two dimensional model of three-particle system corresponding to atom-diatom collision was studied as a part of this thesis. The model allows for vibrational excitation and reaction processes. Solution based on distorted-wave method and Schwinger variational principle is proposed to solve the model. Proposed method of solution is then applied to a system of three coupled Morse potential energy surfaces. Probabilities of possible proces- ses depending on energy of incoming particle were calculated using the proposed method of solution for two variants of coupled Morse PESs. 1
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Investigation of quantum reaction dynamics using semiclassical method.
Táborský, Jiří ; Čížek, Martin (advisor) ; Houfek, Karel (referee)
In the presented thesis we study quantum reaction dynamics of H2O- using semiclassical method. Using ab initio quantum potential evaluated on a fine grid we derive analytical formula for potential energy surface, which is used for solving classical equations of motion. A reaction path is analyzed using contour plots with a focus on a saddle point area. Reaction dynamics analysis is focused on properties of interaction probability and cross section depending on impact parameter, collision energy and initial vibrational state of interacting molecule. Final results are compared with experimental data.
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Elementary atomic collision processes in early Universe
Dvořák, Jan ; Čížek, Martin (advisor) ; Houfek, Karel (referee)
Práce se zabývá kvantovou teorií rozptylu aplikovanou na reaktivní dvou- částicové srážky atom· a iont· v lokální aproximaci. Takovéto reakce vý- znamně ovlivnily vývoj raného vesmíru. Konkrétně jsou zde uvedeny vypočí- tané neelastické účinné pr·řezy dvou reakcí asociativního odtržení Li − a H, resp. Li a H − . Křivky potenciální energie byly získány z programového balíku pro kvantově chemické výpočty MOLPRO. Při řešení radiální Schrödinge- rovy rovnice s lokálním komplexním potenciálem byla použita Numerovova metoda. Účinné pr·řezy byly spočítány z komplexního fázového posunutí určeného z navázání numerického řešení na asymptotické řešení.
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Difraction of particle on slit with internal structure
Hudec, Matěj ; Čížek, Martin (advisor) ; Houfek, Karel (referee)
In this thesis we study the difraction of a particle on a slit, focusing on the resonance effects. The two-dimensional model containing a delta-function barrier with variable height which represents the slit is solved on a belt with periodic boundary condition. In most cases we use the numerical solution of the problem using our program. The results are compared with elastic approximations. We study the characteristics of the resonances in detail, the dependence of their existence, energy and height on the parameters of the slit, and the relation between resonances and bound states. The last chapter is devoted to the problem of spreading the belt in order to get the results that describe the scattering process on the whole plain. We suggest two ap- proaches of description of this process and demonstrate that the appearance of the resonances is not limited to the given boundary condition. 1
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Multimode vibrational dynamics of electron scattering from molecule
Táborský, Jiří ; Čížek, Martin (advisor) ; Kolorenč, Přemysl (referee)
In the present work we study vibrational excitation of a generally polyatomic molecule by electron impact. We proceed from the theory of discrete state in continuum and the nonlocal resonance model and we approximate the molecule using two-dimensional harmonic oscillator. We have written numerical procedures in Fortran which compute a cross section of these collisions. The correctness of a transition from 1D model to 2D has been verified. We have performed several computations using different initial parameters and have studied the effect of changing selected parameters on the cross section depending on the energy of the incoming electron. Powered by TCPDF (www.tcpdf.org)
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