Дисертації з теми "Oppenheimer Molecular"
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Tung, Wei-Cheng. "Accurate Born-Oppenheimer Molecular Calculation with Explicitly Correlated Gaussian Function." Diss., The University of Arizona, 2012. http://hdl.handle.net/10150/265398.
Повний текст джерелаBubin, Sergiy. "Accurate Non-Born--Oppenheimer Variational Calculations of Small Molelcular Systems." Diss., Tucson, Ariz. : University of Arizona, 2006. http://etd.library.arizona.edu/etd/GetFileServlet?file=file:///data1/pdf/etd/azu%5Fetd%5F1695%5F1%5Fm.pdf&type=application/pdf.
Повний текст джерелаAshida, Sohei. "Molecular predissociation resonances below an energy level crossing." Kyoto University, 2018. http://hdl.handle.net/2433/232215.
Повний текст джерелаBubin, Sergiy, Monika Stanke, and Ludwik Adamowicz. "Relativistic corrections for non-Born-Oppenheimer molecular wave functions expanded in terms of complex explicitly correlated Gaussian functions." AMER PHYSICAL SOC, 2017. http://hdl.handle.net/10150/624941.
Повний текст джерелаMarmitt, Sandro. "Investigação mecanística de ciclios orgânicos para fixação de CO2 na presença de líquidos iônicos : uma abordagem teórico-computacional." reponame:Biblioteca Digital de Teses e Dissertações da UFRGS, 2015. http://hdl.handle.net/10183/134192.
Повний текст джерелаThe constant emission of CO2 into the atmosphere due to anthropogenic sources has generated a growing concern regarding the greenhouse effect. Many methodologies to reduce the atmospheric CO2 concentration have been proposed and an alternative is the insertion of CO2 into epoxides to form cyclic carbonates. Although there are a lot of studies in this area, the reaction mechanism by which they occur is still unclear. In this work the cycloaddition mechanism of CO2 into different epoxides catalyzed by alkyl-imidazolium halide ionic liquids, CnMIm X (n = 1, 2, 3, 4 e X = Cl, Br, I), is presented. Density Functional Theory in conjunction with the functional !B97X-D and 6-31G(d,p) and LanL2DZ (for I atoms) basis sets were employed. Two distinct routes were proposed for the mechanism: one composed of three steps and another composed by only two steps. Both routes showed that the first step regarding the epoxide ring opening is the determined one and they are energetically competitive with each other. This step depends on both cation and anion from the catalyst to proceed through a non-classical hydrogen bond in the transition state. It was found that the activation energy decreases with the chain length of the alkyl group from the imidazolium ring as well as with the nucleophilic character of the halide (Cl > Br > I). The epoxide ring substituent also exerts influence on the activation energy of this reaction, but there is no well defined behaviour. The most favourable site for nucleophilic attack is the non-substituted epoxide ring carbon as was shown by the reaction energy difference and through reactive Fukui index and non-covalent interaction (NCI) analysis. 14 exchange-correlation density functionals were investigated and compared to the well established second order perturbation theory (MP2) method and G4MP2 composite method. One found out that the activation energies strongly depends on the chosen method. Through classical molecular dynamics it was possible to study the system 1-butyl-3-methyl-imidazolium bromide together with styrene oxide and CO2 e the formation of two phases with the presence of an interface was observed. Additionally, it was shown that the probability of the reaction to occur in the ionic liquid bulk is bigger because the catalyst/substrate proportion is bigger in this region. Born-Oppenheimer molecular dynamics was used to prove that the H4 and H5 hydrogen atoms from the imidazolium ring may interact with the oxygen atom from the epoxide and activate the C–O bond for the reaction to proceed.
Mbongo, Djimbi Duval. "Déposition des molécules de ferrocène sur une surface de Cu(111) et modifications des états d'interfaces à la suite d'une déposition d'atomes métalliques : étude par dynamique moléculaire par premiers principes." Thesis, Strasbourg, 2012. http://www.theses.fr/2012STRAE049.
Повний текст джерелаFirst-principles simulations studies, in particular Born-Oppenheimer molecular dynamics (BOMD) and free energy molecular dynamics (FEMD), combined with low-temperature scanning tunneling microscopy (STM) and spectroscopy reveal a non dissociative physisorption of ferrocene molecules on a Cu(111) surface, giving rise to ordered molecular layers. At the interface, a 2D-like electronic band is found, which shows an identical dispersion as the Cu(111) Shockley surface-state band. Subsequent deposition of Cu atoms forms charged organometallic compounds that localize interface-state electrons
Sebbari, Karim. "Modélisation de l’adsorption de l’ion uranyle aux interfaces eau/TiO2 et eau/NiO par dynamique moléculaire Born-Oppenheimer." Thesis, Paris 11, 2011. http://www.theses.fr/2011PA112226/document.
Повний текст джерелаThis study, performed within the framework of an EDF and IPN of Orsay partnership, contributes to the studies intended to improve the understanding of the radioelement behaviour in service (nuclear power plant) and at the end of the uranium fuel cycle (deep geologic repository). The behaviour and the evolution of radioelement depend mainly on the interactions at the water / mineral interfaces, which are complex and often difficult to characterize in situ (in particular, in the PWR primary circuit). Molecular dynamic simulations based on the Density Functional Theory provide some insight to understand the evolution of the structures against the solvation and the effects of the temperature on the interaction mechanisms. At first, the behaviour of the uranyl ion at room temperature in solution and at the water / TiO2 interface, as a system model, has been studied and validated by the systematic comparisons with the experimental and static DFT calculations data. Secondly, this approach was used on the same system, in predictive purposes, to study the effect of a temperature rise. The retention of the ion increases with the temperature in agreement with the experimental data obtained on other systems, and led also to a modification of the surface complex. Finally, a similar study has been performed at the water / NiO interface, which corresponds to a corrosion product present in the primary circuit of nuclear power plants, but for which few experimental data are currently available
Temelso, Berhane. "Computation of Molecular Properties at the Ab Initio Limit." Diss., Georgia Institute of Technology, 2007. http://hdl.handle.net/1853/14638.
Повний текст джерелаLi, Gang. "Fourier Transform Spectroscopy of Selected Transient Species." Thesis, University of Waterloo, 2003. http://hdl.handle.net/10012/1230.
Повний текст джерелаKozlowski, Pawel Michal. "Molecules without the Born-Oppenheimer approximation." Diss., The University of Arizona, 1992. http://hdl.handle.net/10150/186023.
Повний текст джерелаMarion, Antoine. "Dynamiques moléculaires utilisant un champ de force quantique semiempirique : développement et applications à des systèmes d'intérêt biologique." Thesis, Université de Lorraine, 2014. http://www.theses.fr/2014LORR0169/document.
Повний текст джерелаThe present work is devoted to the development of approximate quantum chemistry methods that are suitable to treat biological systems of large size. In particular, we run molecular dynamics under the Born-Oppenheimer approximation, allowing a quantum mechanical description of the electronic Hamiltonian of the full system: SEBOMD (SemiEmpirical Born-Oppenheimer Molecular Dynamics). Our method is based on a semiempirical (SE) electronic Hamiltonian. One of the key issues arising in a condensed phase SEBOMD simulation is represented by the choice of the SE method. Since most of the currently available approaches fail in describing some relevant intermolecular interactions, we developed a new correction of SE Hamiltonians. This method, which we named PM3-PIF3, was applied to study the molecular dynamics of organic molecules in water. The results that we obtained showed that our technique is suitable to treat molecules having hydrophobic and/or hydrophilic groups in an aqueous medium. The analysis of the electronic and vibrational properties of these molecules in the presence of the solvent validates our results with respect to experimental and theoretical studies in the literature. Finally, we investigated the water self-Dissociation process in confined environments. After discussing the choice of the SE Hamiltonian to be used for this purpose, we characterized the proton transfer in a water cluster. We established a correlation between the free energy of the first step of this process and some collective physical properties
Hughes, Sharon Marie. "Born-Oppenheimer Expansion for Diatomic Molecules with Large Angular Momentum." Diss., Virginia Tech, 2007. http://hdl.handle.net/10919/29423.
Повний текст джерелаPh. D.
Jilcott, Steven Wayne Jr. "Time-Dependent Perturbation and the Born-Oppenheimer Approximation." Diss., Virginia Tech, 2000. http://hdl.handle.net/10919/26814.
Повний текст джерелаPh. D.
Jecko, Thierry. "Sections efficaces totales d'une molecule diatomique dans l'approximation de born-oppenheimer." Nantes, 1996. http://www.theses.fr/1996NANT2046.
Повний текст джерелаBowman, Adam Shoresworth. "The Born-Oppenheimer Approximation for Triatomic Molecules with Large Angular Momentum in Two Dimensions." Thesis, Virginia Tech, 2010. http://hdl.handle.net/10919/36249.
Повний текст джерелаMaster of Science
Ndoye, Chérif A. A. Daniel Chantal Strich Alain. "Electronic spectroscopy of small organic and organometallic molecules : electronic correlation, vibronic and spin-orbit couplings." Strasbourg : Université de Strasbourg, 2009. http://eprints-scd-ulp.u-strasbg.fr:8080/1149/01/NDOYE_Cherif_2008.pdf.
Повний текст джерелаHumfeld, Keith Daniel. "A High Order Correction of the Energy of a One Dimensional Model of an H2+ Molecule." Thesis, Virginia Tech, 1998. http://hdl.handle.net/10919/30958.
Повний текст джерелаMaster of Science
Ndoye, Chérif A. A. "Electronic spectroscopy of small organic and organometallic molecules : electronic correlation, vibronic and spin-orbit couplings." Université Louis Pasteur (Strasbourg) (1971-2008), 2008. https://publication-theses.unistra.fr/public/theses_doctorat/2008/NDOYE_Cherif_AA_2008.pdf.
Повний текст джерелаTheory is sometime necessary to predict molecular spectroscopic properties and interpret experimental spectra. A first step study can be limited to the electronic spectroscopy in Born-Oppenheimer approximation which consists in considering nuclei fixed and electronic states independent from each other. The scope of this thesis is to first study the electronic structure of small organic and orgnometallic molecules in the Born-Oppenheimer approximation and ultimatly go beyond by taking into account effects such as vibronic or spin-orbit couplings between electronic states. The first chapter is dedicated to the ab initio methods used to obtain the results presented in the following chapters. Electronic structure methods in the Born-Oppenheimer approximation are first presented followed by the methods that treat vibronic and spin-orbit couplings. The second chapter is a study of the electronic structure and potential energy curves of MCH+2 (M=Fe, Co, Ni) transition metal carbenes. Chapter three reports simulated vibronic spectra of fluoroethylenes, they are compared to experimental spectra to indentify the origin of the different spectroscopic contributions. A last chapter deals with the spin-orbit effects in water and its heavy homologous (H2X with X=O, Te, Po)
Reckermann, Felix [Verfasser]. "Transport theory through single molecules : Jahn-Teller effect: breakdown of Born-Oppenheimer picture and adiabatic time-dependent driving out of equilibrium / Felix Reckermann." Aachen : Hochschulbibliothek der Rheinisch-Westfälischen Technischen Hochschule Aachen, 2011. http://d-nb.info/1018225722/34.
Повний текст джерелаHuang, Yiye. "Determining Analytical Potential Energy Functions of Diatomic Molecules by Direct Fitting." Thesis, University of Waterloo, 2001. http://hdl.handle.net/10012/1284.
Повний текст джерелаSauge, Sébastien. "Physico-chimie des atomcules d’hélium antiprotonique : modélisation de processus réactifs en présence d’antimatière." Université Joseph Fourier (Grenoble), 2000. http://www.theses.fr/2000GRE10091.
Повний текст джерелаRaynaud, Christophe. "Dynamique moléculaire ab initio en base locale : principes et applications." Phd thesis, Université Paul Sabatier - Toulouse III, 2005. http://tel.archives-ouvertes.fr/tel-00079109.
Повний текст джерелаSopena, Moros Arturo. "Etude des effets relativistes en régime d’interaction non-linéaire entre les molécules et les impulsions laser brèves dans les domaines de fréquences XUV et X mous." Thesis, Bordeaux, 2021. http://www.theses.fr/2021BORD0131.
Повний текст джерелаThe development of intense XUV sources through free-electron lasers (FELs) and high-order harmonic generation (HHG) in the femtosecond (fs) and sub-fs domains provides a unique tool to investigate non-linear ultrafast laser-matter interaction. In the study of the dynamics of molecular photoionization at ultrashort timescales, the Time-Dependent Schrödinger Equation (TDSE) has been crucial for the interpretation of experimental observations. In this thesis, we present results for ab initio calculations of H2 photoionization with UV/X-ray ultrashort laser pulses. We focus on the study of non-linear processes involving two photons and their role in the coupled electron-nuclear dynamics they induce and their study beyond the dipole approximation (DA). Our theoretical approach is based on a spectral method, which requires determining the quantum states of the field-free molecule. These states are calculated in the Born-Oppenheimer approximation employing a configuration interaction scheme together with multichannel scattering theory to determine for the treatment of continuum states, and the Feshbach partitioning formalism to account for autoionization. We resort to a multipolar expansion of the vector potential in the Coulomb gauge, from which we keep the terms corresponding to DA and retardation effects up to O(1/c), to account for the interaction with radiation. Finally, we make use of perturbative and non-perturbative propagation schemes to obtain transition amplitudes from which we can extract cross-sections, photoelectron spectra (PES), and molecular frame angular distributions (MFPADs).In the first part of the results, we demonstrate the coherent control of ionization and dissociation achieved by filtering the higher harmonics in an attosecond pulse train (APT) in an XUV pump-UV probe scheme. By solving the TDSE in DA including electronic and nuclear motion, we are able to extract nuclear and electronic kinetic energy release (KER) spectra to analyze the main ionization pathways as afunction of the delay between pump and probe. We then discuss the effect of harmonic filtering in manipulating one-photon against two-photon ionization yields, dissociative ionization channels, and asymmetries in the MFPADs. In the second part of the results of the thesis, we report the first calculations of Stimulated Raman Scattering (SRS) and Stimulated Compton Scattering (SCS) in H2 with intense X-ray laser fields. These non-linear phenomena consist in the absorption of a photon and the subsequent stimulated emission of a less energetic one leaving the molecule in an excited state (SRS) or effectively ionizing it (SCS). Theoretically, the inclusion of effects beyond DA becomes mandatory. We begin by investigating the relative role of the dipole (A.P) and non-dipole (A2) interaction terms through a perturbative study of the Raman cross-section. The role of the high energy electronic continuum in the partial cancellation of the dipole contribution is also analyzed. We then present results from SRS and SCS calculations using ultra-short pulses in which we compare the relative contribution of the dipole and non-dipole routes as a function of the photon energy. We assert the validity of perturbation theory by directly comparing SRS calculations with results obtained by solving the TDSE. In SCS, the interference between dipole and non-dipole routesproduces asymmetries in the MFPADs, which we analyze. Special attention is givento the effect of molecular orientation.Finally, we study SCS with two colors, focusing on the effect of the angle between the pulse propagation directions. As seen in atoms, non-dipole effects are enhanced for counter-propagating pulses. We also investigate the effect of color separation in energy
Pollet, Joël. "Analyse semi-classique d'un système d'équations de Schrödinger couplées : formule de Landau-Zener." Université Joseph Fourier (Grenoble), 1997. http://www.theses.fr/1997GRE10219.
Повний текст джерелаForde, Nancy Roberta. "Intramolecular vibrations and electronically nonadiabatic dynamics in photodissociation reactions /." 1999. http://gateway.proquest.com/openurl?url_ver=Z39.88-2004&res_dat=xri:pqdiss&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&rft_dat=xri:pqdiss:9943064.
Повний текст джерелаPieper, Stefan [Verfasser]. "Non-Born-Oppenheimer dynamics of hydrogen molecules in strong laser-fields / vorgelegt von Stefan Pieper." 2009. http://d-nb.info/998817619/34.
Повний текст джерела