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Analytical Treatment of Some Quantum Transitions in Molecular Dynamic Processes
https://ir.soken.ac.jp/records/314
https://ir.soken.ac.jp/records/3140860f947804d4678bcabbcde90afd101
名前 / ファイル  ライセンス  アクション 

要旨・審査要旨 / Abstract, Screening Result (369.2 kB)


本文 / Thesis (2.4 MB)

Item type  学位論文 / Thesis or Dissertation(1)  

公開日  20100222  
タイトル  
タイトル  Analytical Treatment of Some Quantum Transitions in Molecular Dynamic Processes  
タイトル  
タイトル  Analytical Treatment of Some Quantum Transitions in Molecular Dynamic Processes  
言語  en  
言語  
言語  eng  
資源タイプ  
資源タイプ識別子  http://purl.org/coar/resource_type/c_46ec  
資源タイプ  thesis  
著者名 
Pichl, Lukas
× Pichl, Lukas 

フリガナ 
ピフル, ルーカス
× ピフル, ルーカス 

著者 
PICHL, Lukas
× PICHL, Lukas 

学位授与機関  
学位授与機関名  総合研究大学院大学  
学位名  
学位名  博士（理学）  
学位記番号  
内容記述タイプ  Other  
内容記述  総研大甲第491号  
研究科  
値  数物科学研究科  
専攻  
値  08 機能分子科学専攻  
学位授与年月日  
学位授与年月日  20000929  
学位授与年度  
値  2000  
要旨  
内容記述タイプ  Other  
内容記述  They have analytically tested several quantum transitions in molecular dynamics. In addition, they have introduced applications of theoretical formalism in physics to economics. First, they have completed the semiclassical theory of nonadiabatic transitions in the exponential potential model. They treated a twostate quantum system, which commonly appears as a subsystem in manystate problems. They were concerned with onedimensional Schroedinger equation, although the type or semiclassical approach which they used can be applied to higherdimension potential surfaces by means of Fourier transform. In particular, they solved the case of repulsive exponentially growing potentials, that is the forwardback scattering. They reexpressed the nonadiabatic transition matrix, which describes the transition between the two states for onedirection passage, in terms of contour integrals in the complex coordinate plane. The integrands are adiabatic momenta derived from the eigenvalues of potential matrix. Such type of concept has the advantage that it can be applied to other models than just the exponential potential model. Based on this, they have obtained an analytical tool for describing onetransition point class of potential curve systems. Examples are RosenZenerDemkov model and LandauZenerStueckelberg model. The formalism, which they contributed to, is useful in describing physical processes such as the charge transfer, and it is suitable for shaping external fields or modulating their frequencies in order to achieve a desired state or a product with the theoretical 100% probability. Second, they have derived the first exact analytical solution for a diabatically avoided crossing model. The physical system is described with onedimensional coupled potential well and barrier which do not intersect in the whole coordinate range. On the basis of special mathematical functions they derived the complete quantum mechanical solution for the wave functions and the transmission coefficient. They also analyzed this model semiclassically and compared it with the exact results. This comparison yields interesting implications on the validity and accuracy of semiclassical approximation. In particular, they solved the case of dramatically avoided crossing with exponentially steep potential curves, and obtained the probability of oneway passage through the interaction region. The overall behavior corresponds to the probability of tunneling through the single potential barrier. In addition, there are complete reflection resonances at discrete energies, resulting from the trapping of a wave in the potential well. The formalism of diabatically avoided crossing model is useful in laser control of molecular reactions. This is because the potential energy curves in realistic molecular systems can be shifted by the photon energy; the curves are coupled by the field intensity via the dipole moment. That is why the new topology of potential energy curves, which was so far broadly omitted, becomes practically interesting due to the development in lasers techniques. Third, they treated several twostate quantum systems common in molecular physics. The semiclassical conditions for the complete transmission and the complete reflection in onedimensional scattering were given analytically. They discovered the possibility of these phenomena in energy ranges in which the complete reflection or the complete transmission are not commonly expected to occur. In particular, they have made use of the broadly shared assumption that the transitions between the states are localized phenomena. This enables them to separate the whole coordinate region into distinct subsets and to analyze the physics in each subset separately. Applying this approach, they obtained a fully algebraic problem, which can be treated e.g. by diagrammatic techniques. Let them also mention that the complete transmission or complete reflection conditions simplify the wave function, and hence the mathematical solution. The formalism which they used while deriving the semiclassical conditions for the resonant phenomena mentioned above can be further generalized. This will probably yield a whole spectrum of tools in the laser control of molecular processes. Fourth, they developed a powerful technique for solving integral equations with singular kernel. One of the physical formulations of scattering is the timeindependent approach based on the LippmannSchwinger equation for the Green operator. They have developed a detailed technique how to treat the singularity in this equation. In particular, any scattering problem can be divided into two parts. The first one is the geometry of the system and the static interaction of its components. The second one is more dynamical: the singular equation for the Green operator including the variable energy of the scattering. They fix the most costly calculations in the static part. Then they solve the singularity analytically and thus obtain the cross section as a function of energy. The so far common approach is quite opposite: to fix the singularity first and then to recalculate heavily all the static part for any new value of energy. Obviously, their approach saves a considerable amount of computational time; therefore it is a good standpoint for treating large systems. The formalism above was proved to be extremely efficient taking the example of dissociative recombination H2+ + e → H + H* because this is a diatomic system, quantum chemical data are easily available in the literature and they could demonstrate the superiority of their approach to the other approaches. Fifth, they suggested applications of basic physical concepts to economics. They introduced aggregate quantities in financial markets and interpreted these quantities as potential energy surfaces. They also formalized interactions between cyclic processes in terms of state to state transitions. Summarizing, they treated the exponential potential model of nonadiabatic transitions, introduced a new exactly solvable model of diabatically avoided crossing, discussed the semiclassical conditions for complete transmission and complete reflection from the viewpoint of laser control, contributed to scattering calculations, and introduced some interdisciplinary applications. 

所蔵  
値  有  
フォーマット  
内容記述タイプ  Other  
内容記述  application/pdf  
著者版フラグ  
出版タイプ  AM  
出版タイプResource  http://purl.org/coar/version/c_ab4af688f83e57aa 