En aquesta tesi he estudiat l'efecte de l'error de superposició de base (BSSE) en la planaritat d'algunes molècules. He observat que l'ús d'alguns mètodes de càlcul amb determinades funcions de base descriuen mínims d'energia no planars per les bases nitrogenades de l'ADN. He demostrat que aquests problemes es poden arreglar utilitzant el mètode Counterpoise per corregir el BSSE en els càlculs. En aquesta tesi també he estudiat la fotofísica de la timina i els resultats mostren que existeixen dos camins de relaxació des de l'estat excitat que permeten la regeneració de l'estructura inicial de forma ultraràpida. / The effect of the basis set superposition error (BSSE) on the planarity of some molecules has been studied in this thesis. I have observed that the use of some correlated methods with certain basis sets lead to non-planar minima structures of nucleobases. I have shown that the use of the Counterpoise method fixes these pitfalls in all cases. I have also studied the photophysics of thymine in this thesis and my results show that there exist two decay paths that can regenerate the initial structure of thymine in less than tenths of picoseconds upon photon absorption.

Variation of the center of gravity of a golf club head will influence the initial velocity and rotation of speed of a ball after the golf ball is struck by golf club head. After fixing the weight of 200g of a golf head, the researcher changes the volume of golf head and the horizontal curvature of radius. He also distribute counterpoise to investigates the effect of launching of a golf ball. This thesis summarizes the ball of three-dimensional flight trajectory and offset distance. For the volume of the golf head is 400 cc, the best level of the radius of horizontal curvature is 11 in, in the 430 cc should use a radius of horizontal curvature of 12 in, and the 460 cc head club can chose a radius of horizontal curvature of 13 in. The distribution of counterpoise can effectively improve the play¡¦s habits, so the trajectory of a golf ball can be appropriately adjusted. By finite element method, the physical behavior of a series of the lunching ball can be predicted. The trajectory of golf ball can be measured by substituting the inertial value of ball into the three-dimension equations of motion. According to the trajectory of golf ball flight by this study, this study provides the characteristics for designing a golf club head.

In this study, the interaction energies between aromatic organic molecules (AOMs) and cellulose are explored using density functional theory (DFT) through the software SIESTA and the exchange-correlational functional VDW-DRSLL. Three AOMs will be modelled: benzene, benzamide and benzoic acid. Firstly, the interaction energies of the dimers of the AOMs are determined. Then, the obtained interaction energies of the cellulose-AOM complexes are compared to the former in order to decide which interaction is stronger. It is found that the studied AOMs are more likely to interact with cellulose than with another identical monomer; benzamide has the highest propensity to interact, followed by benzoic acid and benzene. Furthermore, for all interaction energy calculations a counterpoise correction term will be introduced as an addition to the SIESTA optimisation and it will be shown that without this correction the acquired energy minima will deviate significantly from accepted values from previous studies.

This thesis deals with the so-called Basis Set Superposition Error (BSSE) from both a methodological and a practical point of view. The purpose of the present thesis is twofold: (a) to contribute step ahead in the correct characterization of weakly bound complexes and, (b) to shed light the understanding of the actual implications of the basis set extension effects in the ab intio calculations and contribute to the BSSE debate. The existing BSSE-correction procedures are deeply analyzed, compared, validated and, if necessary, improved. A new interpretation of the counterpoise (CP) method is used in order to define counterpoise-corrected descriptions of the molecular complexes. This novel point of view allows for a study of the BSSE-effects not only in the interaction energy but also on the potential energy surface and, in general, in any property derived from the molecular energy and its derivativesA program has been developed for the calculation of CP-corrected geometry optimizations and vibrational frequencies, also using several counterpoise schemes for the case of molecular clusters. The method has also been implemented in Gaussian98 revA10 package. The Chemical Hamiltonian Approach (CHA) methodology has been also implemented at the RHF and UHF levels of theory for an arbitrary number interacting systems using an algorithm based on block-diagonal matrices. Along with the methodological development, the effects of the BSSE on the properties of molecular complexes have been discussed in detail. The CP and CHA methodologies are used for the determination of BSSE-corrected molecular complexes properties related to the Potential Energy Surfaces and molecular wavefunction, respectively.First, the behaviour of both BSSE-correction schemes are systematically compared at different levels of theory and basis sets for a number of hydrogen-bonded complexes. The Complete Basis Set (CBS) limit of both uncorrected and CP-corrected molecular properties like stabilization energies and intermolecular distances has also been determined, showing the capital importance of the BSSE correction. Several controversial topics of the BSSE correction are addressed as well. The application of the counterpoise method is applied to internal rotational barriers. The importance of the nuclear relaxation term is also pointed out. The viability of the CP method for dealing with charged complexes and the BSSE effects on the double-well PES blue-shifted hydrogen bonds is also studied in detail. In the case of the molecular clusters the effect of high-order BSSE effects introduced with the hierarchical counterpoise scheme is also determined.The effect of the BSSE on the electron density-related properties is also addressed. The first-order electron density obtained with the CHA/F and CHA/DFT methodologies was used to assess, both graphically and numerically, the redistribution of the charge density upon BSSE-correction. Several tools like the Atoms in Molecules topologycal analysis, density difference maps, Quantum Molecular Similarity, and Chemical Energy Component Analysis were used to deeply analyze, for the first time, the BSSE effects on the electron density of several hydrogen bonded complexes of increasing size. The indirect effect of the BSSE on intermolecular perturbation theory results is also pointed out It is shown that for a BSSE-free SAPT study of hydrogen fluoride clusters, the use of a counterpoise-corrected PES is essential in order to determine the proper molecular geometry to perform the SAPT analysis.

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電気鉄道の安全安定輸送を確保するため，雷害防止が求められている。本論文では，電気鉄道設備の雷サージ特性実測を行い，接地インピーダンス特性を雷サージの視点から検討した。さらに，電力系統解析技術を応用して鉄道特有機器の回路解析モデルを開発し，その精度を実測で確認し，鉄道設備雷電流侵入時の応答を実測および計算結果より明らかにした。これらの成果は，電気鉄道の設計・保守・解析に十分に生かすことが可能である。 / Lightning protection is required to ensure safe and stable electric railway transportation. In this thesis, the lightning surge characteristics of the facilities in electric railway systems were measured. The characteristic of earthing impedance was also investigated from the viewpoint of lightning surge. In addition, some numerical models of railway specific apparatuses for circuit analysis method were developed by applying simulation technology for power system and confirmed their accuracies by actual measurements. The responses to lightning currents invaded into the facilities were clarified by the measured and calculated results. These results can be fully utilized in the design, maintenance and analysis of electric railway systems. / 博士(工学) / Doctor of Philosophy in Engineering / 同志社大学 / Doshisha University