Dissertations / Theses on the topic 'ENERGY MOLECULES'
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Hoffmeyer, Ruth Ellen. "High-energy electron scattering from molecules." Thesis, National Library of Canada = Bibliothèque nationale du Canada, 1998. http://www.collectionscanada.ca/obj/s4/f2/dsk2/ftp02/NQ35471.pdf.
Full textRawi, Zaid. "Rotational energy transfer in polyatomic molecules." Thesis, University of Sussex, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.390073.
Full textPounds, Andrew J. "A generalized discrete dynamical search method for locating minimum energy molecular geometries." Diss., Georgia Institute of Technology, 1994. http://hdl.handle.net/1853/27144.
Full textBall, Christopher D. "Rotational energy transfer in low temperature molecules /." The Ohio State University, 1998. http://rave.ohiolink.edu/etdc/view?acc_num=osu1487951214940079.
Full textRempe, Susan Lynne Beamis. "Potential energy surfaces for vibrating hexatomic molecules /." Thesis, Connect to this title online; UW restricted, 1998. http://hdl.handle.net/1773/8536.
Full textShi, Yuanyuan. "Materials and molecules for pollution free clean energy." Doctoral thesis, Universitat Rovira i Virgili, 2018. http://hdl.handle.net/10803/664725.
Full textLa combustión de los combustibles fósiles ha causado problemas medioambientales y energéticos a nivel mundial, lo que influye en la salud y las actividades humanas. Con la motivación de contribuir para resolver estos problemas, hemos realizado una serie de investigaciones para explorar materiales y moléculas para la generación de energía libre de contaminación, como es la energía solar convertida en hidrógeno que propone esta tesis. Hemos analizado estadísticamente las partículas contaminantes en el aire, partículas de PM2.5, las cuales indican que los agregados de hollín ricos en carbono muestran una adhesividad y agregación muy altas. Más del 50% de las partículas PM2.5 interactúan fuertemente con el sustrato a través de una capa muy delgada (<10 nm) de trazas oscura la cual es muy estable incluso bajo estrés mecánico y está compuesta de metales alcalinos, hidrógeno y grupos CH. Después del estudio sobre partículas contaminantes en el aire, nos hemos centrado en el estudio de dispositivos de división de agua mediante radiación solar para explorar la generación de hidrógeno a gran escala. En esta tesis, nos hemos centrado principalmente en la investigación de materiales y moléculas para divisores de moléculas de agua fotoelectroquímicos (PEC) y fotovoltaico-electrolíticos (PV-EC). Nuestros resultados muestran que en los dispositivos PEC, pueden depositarse en la superficie de los foto-ánodos de silicio películas delgadas metálicas de cobre y níquel, pudiendo formar CuO y NiOX respectivamente. Ambos materiales actúan como catalizadores muy activos para la reacción de oxidación de agua y a la vez como una capa protectora de la corrosión para superficie de silicio. Por otro lado, los dispositivos PV-EC, para los que se usó un ánodo basado en moléculas catalizadoras de Rutenio, se ha integrado con células solares de unión triple comerciales. Estos dispositivos han logrado una eficiencia máxima de conversión energía solar-hidrógeno del 21,2% a pH neutro y justo por debajo de la iluminación solar sin ninguna polarización externa. Estos resultados allanan el camino para la generación de hidrógeno por conversión solar a gran escala.
The combustion of the fossil fuels has caused the global environment and energy problems, which influences human health and activities. With the motivation to make our contributions to solving these problems, we have performed a series of investigations to explore materials and molecules for pollution free clean energy, which is solar energy converted hydrogen in this thesis. We have statistically analyzed the airborne pollutant particles, PM2.5 particles, which indicates that the carbon-rich fluffy soot aggregates always show very high adhesiveness and aggregation. And more than 50% PM2.5 particles strongly interact with the substrate through a ultra-thin (< 10 nm) dark trace layer, which is very stable even under mechanical stress and it is consisted of alkali metals, hydrogen and CH groups. After the study about airborne pollutant particles, we have moved to the study of solar-driven water splitting devices for exploring the large-scale generation of hydrogen. In this thesis, we have mainly focused on the investigation of the materials and molecules for photoelectrochemical (PEC) and photovoltaic-electrolysis (PV-EC) water splitting devices. Our results show that in the PEC water splitting devices, copper and nickel metallic thin films can be deposited on the surface of silicon photoanodes, which can form CuO and NiOX respectively and then serve as very active catalysts for water oxidation reaction and a protecting layer for silicon surface from corrosion. And in PV-EC water splitting devices, the ruthenium molecular catalysts based anode has been used for the electrolyzer, which has been integrated with commercially available triple junction solar cells. This integrated PV-EC device achieves the highest solar-to-hydrogen efficiency of 21.2 % at neutral pH and just under solar illumination without any external bias. These results pave the way for the generation of large-scale solar converted hydrogen.
Wickham-Jones, C. T. "Studies of vibrational energy transfer of small molecules." Thesis, University of Oxford, 1986. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.371569.
Full textLyons, Benjamin Paul. "Energy transfer to dopant molecules in polyfluorene films." Thesis, Durham University, 2005. http://etheses.dur.ac.uk/2722/.
Full textHock, Kai Meng. "Low energy electron scattering from molecules on surfaces." Thesis, University of Cambridge, 1992. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.240119.
Full textBarnard, John Cameron. "Low energy electron scattering by ordered adsorbed molecules." Thesis, University of Cambridge, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.321430.
Full textKim, Kilyoung. "Super Collision Energy Transfer Studies in Single Collisions Between Vibrationally Hot Benzene Like Molecules and Ground State Bath Molecules: The Effect of Physical Properties of Donor and Bath Molecules on Super Collision Energy Transfer." BYU ScholarsArchive, 2011. https://scholarsarchive.byu.edu/etd/2497.
Full textFang, Chunchang. "Product energy partitioning and collision energy dependence in reactions of copper with halogen molecules and of group IVA elements with oxidizing molecules /." The Ohio State University, 1989. http://rave.ohiolink.edu/etdc/view?acc_num=osu148767164005507.
Full textBoyle, Mark L. "Energy absorption and redistribution dynamics in isolated C60 molecules." [S.l. : s.n.], 2005. http://www.diss.fu-berlin.de/2005/187/index.html.
Full textJensen, Erik Troels. "Low energy electron scattering studies of molecules at surfaces." Thesis, University of Cambridge, 1989. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.334137.
Full textHowson, Joanna M. M. "Obtaining potential energy surfaces of Van der Waals molecules." Thesis, Durham University, 1999. http://etheses.dur.ac.uk/4488/.
Full textLücken, Jana. "Transformations of Energy-Related Small Molecules at Dinuclear Complexes." Doctoral thesis, Niedersächsische Staats- und Universitätsbibliothek Göttingen, 2020. http://hdl.handle.net/21.11130/00-1735-0000-0005-1563-4.
Full textMort, Steven P. "Potential energy surfaces for SiHâ†2+." Thesis, University of Bristol, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.240482.
Full textBuades, Martín Ana Begoña. "Metallacarboranes: Synthesis of Boron-Heteroatom Derivatives and Applications in Energy and Magnetism." Doctoral thesis, Universitat Autònoma de Barcelona, 2021. http://hdl.handle.net/10803/671975.
Full textEsta tesis consta de seis capítulos. El primero introduce al lector al mundo de la química del boro desde la síntesis y caracterización del primer compuesto en 1912. El capítulo 2 revela el poder de combinar la química teórica con la experimental para entender la naturaleza de los enlaces B-C con el uso de bromuro de tritilo en lugar de los comúnmente usados, catalizadores de paladio o derivados iodados para obtener derivados B-C de COSANE en segundos. El objetivo del capítulo 3 es la síntesis y caracterización espectroscópica y electroquímica de los derivados de COSANE y/o FESANE con bipiridina para estudiar el número de electrones capaces de aceptar de forma reversible por estas nuevas estructuras. Por un lado, el capítulo 4 presenta los derivados clorados de COSANE con mayor número de cloros sintetizados hasta la fecha. El estudio aporta la síntesis y caracterización espectroscópica y electroquímica para conocer sus posibles aplicaciones electroquímicas. Por otro lado, el capítulo 5 se enfoca en estudiar el comportamiento de dichos derivados como catalizadores redox para electrolisis de agua. La investigación se basa en conseguir funcionalizar barras de grafito con los derivados clorados de COSANE y estudiar tanto su poder electro catalizador como su estabilidad ante los procesos electroquímicos. Finalmente, la investigación descrita en el capítulo 6 está enfocado a obtener un cristal de [NMe4]FESAN que pueda ser resuelto por difracción de rayos X para estudiar mediante estudio teóricos sus propiedades magnéticas, para poder medir experimentalmente su tiempo de relajación y valora sus aplicaciones como qubit para ordenadores cuánticos.
This thesis is divided into six chapters. First one introduces the reader to the chemistry world, since the synthesis and characterization of the first boron compound in 1912. Chapter 2 unveils the power to combine theoretical with experimental chemistry to understand the nature of the B-C bond formation using trytilbromide instead of the usual palladium catalyst or iodinate derivatives to obtain B-C derivatives of COSAN in seconds. The target of the research explained on Chapter 3 is the synthesis, spectroscopic and electrochemical characterization of bipyridine derivatives of COSAN and/or FESAN to study the number of electrons able to accept in a reversible way for every product. On the one hand, Chapter 4 present the highest chlorinated derivatives of COSAN synthesized since the date. The study provides the spectroscopic and electrochemical characterization to unveil their possible electrochemical application. On the other hand, Chapter 5 study the behaviour of these derivatives as electrocatalysts for water electrolysis. The research was focus on functionalizing graphite rods with chloro derivatives of COSAN and study their catalytic power together with their electrochemical stability to demonstrate the high potential of these compounds for water oxidation processes. Finally, the research described in Chapter 6 takes advantage of the unpair electron of FESAN to study its properties as Single-Molecule Magnet (SMM). The study was focus on achieving a monocrystal of [NMe4]FESAN able to be resolved by X-ray diffraction to study the magnetic properties of the molecule by theoretical calculations and the study of the relaxation time of the molecule needed to assess its applications as a qubit for quantum computing.
Universitat Autònoma de Barcelona. Programa de Doctorat en Química
Gillan, Charles James. "Theory of low energy scattering of electrons by diatomic molecules." Thesis, Queen's University Belfast, 1988. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.356873.
Full textMordaunt, David H. "Photodissociation dynamics of small atmospherically important molecules." Thesis, University of Bristol, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.388430.
Full textOrro, Graña Adolfo. "Examination of the role of binding site water molecules in molecular recognition." Thesis, SciLifeLab Stockholm, 2012. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-200164.
Full textHuang, Yiye. "Determining Analytical Potential Energy Functions of Diatomic Molecules by Direct Fitting." Thesis, University of Waterloo, 2001. http://hdl.handle.net/10012/1284.
Full textSahm, David Karl. "The classical mechanics of mode-mode energy transfer in polyatomic molecules." Diss., Georgia Institute of Technology, 1990. http://hdl.handle.net/1853/29997.
Full textAgbo, Johnson K. "Kinetics of peptide isomerization and vibrational energy flow in biological molecules /." abstract and full text PDF (UNR users only), 2007. http://0-gateway.proquest.com.innopac.library.unr.edu/openurl?url_ver=Z39.88-2004&rft_val_fmt=info:ofi/fmt:kev:mtx:dissertation&res_dat=xri:pqdiss&rft_dat=xri:pqdiss:3280746.
Full text"August 2007." Includes bibliographical references. Library also has microfilm. Ann Arbor, Mich. : ProQuest Information and Learning Company, [2008]. 1 microfilm reel ; 35 mm. Online version available on the World Wide Web.
Anderson, Tomas. "Scattering of thermal energy atoms and molecules from cold copper surfaces /." Göteborg : Göteborg university, 2001. http://catalogue.bnf.fr/ark:/12148/cb40192699j.
Full textLühr, Armin. "Collisions of low-energy antiprotons and protons with atoms and molecules." Doctoral thesis, Humboldt-Universität zu Berlin, Mathematisch-Naturwissenschaftliche Fakultät I, 2010. http://dx.doi.org/10.18452/16084.
Full textIn this work a nonperturbative, time-dependent numerical approach is developed which describes ionization and excitation of atoms or molecules by either PB or P impact based on the impact-parameter method. A spectral close-coupling method is employed for solving the time-dependent Schrödinger equation in which the scattering wave function is expanded in (effective) one- or two-electron eigenstates of the target. This includes for the first time a full two-electron, two-center description of the H2 molecule in PB collisions. The radial part of the one-electron eigenstates is expanded in B splines while the two-electron basis is obtained with a configuration-interaction approach. Calculations are performed for PB collisions with H, H2+, and H2 as well as with He and alkali-metal atoms Li, Na, K, and Rb. Additionally, data are obtained for P collisions with H2, Li, Na, and K. The developed method is tested and validated by detailed comparison of the present findings for P impacts and for PB + He collisions with literature data. On the other hand, total and differential cross sections for ionization and excitation of the targets by PB impact complement the sparse literature data of this kind. Results gained from different targets as well as from PB and P impact are compared with each other and assessed. Furthermore, results obtained with one-electron model potentials are compared to the full two-electron description of H2. Finally, stopping powers for PB impacts are determined.
Bylin, Johan. "Analysis of a spin-particle tunnelling junction." Thesis, Uppsala universitet, Materialteori, 2015. http://urn.kb.se/resolve?urn=urn:nbn:se:uu:diva-254984.
Full textDetta projekt handlar om att analysera energispektrumet från en spinn-molekyl-tunnelkor-sning som består av molekyler instängda mellan två ledande metaller. När en kontinuerlig elektronström korsar tunnelkorsningen så kan molekylerna växelverka med varandra via en indirekt kraft kallad utbytesinteraktion, och de utbytesinteraktioner som är relevanta i denna uppställning beskrivs av de så kallade Heisenberg-, Ising- och Dzyaloshinski-Moriya-modellerna. Molekylerna kan också växelverka med sig själva anisotropt och om det finns ett externt magnetfält så tillkommer ytterligare en interaktionsterm. Målet för detta projekt är att se hur alla dessa spinnbidrag påverkar det slutliga energispektrumet under variation av korsningens kemiska potential och spänningen mellan metalledarna. Projektet är teoretiskt lagt på så sätt att modellerna är analytiskt anpassade för ett begränsat scenario samt att de är numeriskt beräknade så att energispektrumet kan plottas i grafer och analyseras. Modellerna är begränsade för molekyler av samma spinn och är approximerade så att endast närmsta-granne-interaktioner är beaktade. Resultaten är uppdelade i både analytiskt framtagna energivärden samt numeriskt beräknande energinivåer och båda visar att det finns kritiska värden på variationsparametrarna som automatiskt delar grundtillståndet för systemet samt att självinteraktionerna ytterligare kan dela det degenererade grundtillståndet. Ett möjligt utfall av dessa resultat är att de kan användas till att kontrollera systemets magnetiska ordning på så sätt att det antingen är låst i en antiferromagnetisk konfiguration eller med enkelhet kan mixas genom att ändra den kemiska potentialen eller spänningen mellan metalledarna.
Williams, Robert Keith. "Molecular conformational studies of deoxyribonucleic acid by potential energy minimization with normal mode analysis." Thesis, Keele University, 1990. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.292541.
Full textSjödin, Marica. "Resonant multi-photon ionisation studies of high-energy states in small molecules." Doctoral thesis, KTH, Physics, 2005. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-409.
Full textThis thesis describes separate studies of high-energy Rydberg and ion-pair states in small molecules using resonant multi-photon ionisation spectroscopy.
* OODR/REMPI study of ungerade Rydberg states in O2
The energy region between 75000 and 99900 cm-1 of O2 has been studied using optical-optical double resonance (OODR) with resonance enhanced multi-photon ionisation (REMPI). Three-photon excitation via single rotational levels of the b(1Σ+g ) valence state was used to study np (n=3–10) and nf (n=4–9) Rydberg states converging on O2+X(2Π1/2,g) and X(2Π3/2,g). The excitation pathway picks out non-predissociated states that are singlet in the (Λ,S) coupling scheme – suitable for np states for n ≥8, or are linear combinations of equal weight of singlet and triplet-spin states in the (Ω,ω) coupling scheme which was found to be suitable for nf states for all values of n.
* OTR/RI study of Rydberg and ion-pair states in I2
Optical triple resonance (OTR) together with resonance ionisation (RI) has been used to study the ungerade manifold of molecular iodine between 57000 and 73000 cm-1 via the E 0g+(3P2) ion-pair state. Two 6s Rydberg states with 0 +u symmetry based on excited states of the ion core have been observed.
During this study we also observed electric-field-induced mixing of nearly isoenergetic rovibrational levels of the E0gP+(3P2) and D0u+(3P2) ion-pair states. Detectable mixing with an applied field of 1kV/cm occurs over a range of energy level separations of ≤0.3 cm-1.
* (2+1)and (3+1) REMPI study of pyrrole (C4H5N) The two- and three-photon REMPI spectra of Rydberg states of pyrrole (C4H5N) have been recorded using circularly and linearly polarised light. The spectra were compared to the single-photon absorption spectrum of pyrrole and a similar study of furan (C4H4O). Although the ionisation spectra of pyrrole were considerably weaker than corresponding furan spectra, a strong propensity for excitation of d series with two photons and p and f series with three photons was observed for both molecules. The totally symmetric nd-Rydberg series associated with the first ionisation energy, [A2]nd;A1, was identified from n=3 to n=15 and extrapolated to obtain IE1.
Sjödin, Marica. "Resonant multi-photon ionisation studies of high-energy states in small molecules /." Stockholm, 2005. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-409.
Full textSjödin, Marica. "Resonant multi-photon ionisation studies of high-energy states in diatomic molecules /." Stockholm, 2004. http://urn.kb.se/resolve?urn=urn:nbn:se:kth:diva-356.
Full textRice, J. E. "Analytic energy derivatives and their application to small and medium-sized molecules." Thesis, University of Cambridge, 1985. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.372299.
Full textFelker, Peter Mark Zewail Ahmed H. Zewail Ahmed H. "Picosecond dynamics of intramolecular vibrational-energy redistribution (IVR) in jet-cooled molecules /." Diss., Pasadena, Calif. : California Institute of Technology, 1985. http://resolver.caltech.edu/CaltechETD:etd-04072008-152253.
Full textLanger, Peter. "Jacobi-Davidson type methods for computing rovibronic energy levels of triatomic molecules." Berlin Logos-Verl, 2008. http://d-nb.info/995471347/04.
Full textWang, Youqi Weinberg W. H. "Electron energy loss spectroscopic study of small molecules on transition metal surfaces /." Diss., Pasadena, Calif. : California Institute of Technology, 1995. http://resolver.caltech.edu/CaltechETD:etd-10122007-112248.
Full textBrown, Trevor C. "Studies in collisional energy transfer of highly rotationally and vibrationally excited molecules /." Title page, contents and abstract only, 1988. http://web4.library.adelaide.edu.au/theses/09PH/09phb881.pdf.
Full textTypescript (Processed). Errata slip inserted. Spine title: Studies in collisional energy transfer of highly excited molecules. Includes bibliographical references (leaves 143-167).
Hu, He. "INFRARED STUDY OF CHARGE TRANSFER BETWEEN ORGANIC MOLECULES AND SEMICONDUCTORS." University of Akron / OhioLINK, 2018. http://rave.ohiolink.edu/etdc/view?acc_num=akron1522444435463025.
Full textLi, Xiang. "Organic Molecules for Field Effect Transistors and Redox Flow Batteries." University of Akron / OhioLINK, 2020. http://rave.ohiolink.edu/etdc/view?acc_num=akron1601396172154889.
Full textLowis, D. R. "Application of theoretical methods to the study of small molecules in solution." Thesis, University of Oxford, 1994. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.240696.
Full textNorlin, Nils. "Extended Förster Theory of Electronic Energy Transport within Pairs of Reorienting Chromophoric Molecules." Doctoral thesis, Umeå universitet, Kemi, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-22471.
Full textJoo, Hyun. "Exploring potential energy sources and reaction mechanisms of inorganic molecules by computational methods." Auburn, Ala., 2005. http://repo.lib.auburn.edu/2005%20Fall/Dissertation/JOO_HYUN_55.pdf.
Full textDavies, P. R. "Reactions of molecules at surfaces studied by photoelectron and electron energy loss spectroscopies." Thesis, Cardiff University, 1989. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.305213.
Full textShirasaki, Yasuhiro. "Efficient Föster energy transfer : from phosphorescent organic molecules to J-aggregate thin film." Thesis, Massachusetts Institute of Technology, 2008. http://hdl.handle.net/1721.1/46500.
Full textIncludes bibliographical references (p. 53-54).
This thesis demonstrates the first ever use of Forster resonance energy transfer (FRET) to increase the quantum efficiency of a electrically pumped J-aggregate light emitting device (JLED). J-aggregate thin films are highly absorptive films that have potential applications in a new class of optoelectronic devices, known as polaritonic devices. These devices, which utilize strong coupling between light and matter, include room temperature low power optical switches and low threshold lasers. Recent work has shown that a J-aggregate strong-coupling device can be powered not just optically but also electrically. However, since J aggregates are engineered for their optical and not electrical properties, exciting them electrically is very inefficient. JLED efficiency can be improved by first exciting phosphors that readily form excitons and then employing FRET to excite the J aggregates. Attaining high efficiency can make electrical pumping a viable option to power polaritonic devices.
by Yasuhiro Shirasaki.
M.Eng.
Barclay, V. J. (Victoria Jean) Carleton University Dissertation Chemistry. "Balanced basis sets in the calculation of potential energy curves for diatomic molecules." Ottawa, 1990.
Find full textNorlin, Nils. "Extended Förster theory of electronic energy transport within pairs of reorienting chromophoric molecules /." Umeå : Department of Chemistry, Umeå University, 2009. http://urn.kb.se/resolve?urn=urn:nbn:se:umu:diva-22471.
Full textOlaoye, Olufemi Opeyemi. "Density functional calculation of simple molecules." Thesis, Stellenbosch : Stellenbosch University, 2012. http://hdl.handle.net/10019.1/20345.
Full textAFRIKAANSE OPSOMMING: Berekeninge met Density Functional Theory (DFT) is ’n nuttige tegniek om die dinamika van molekules op potensiële energievlakke te verstaan. Beginnende met ’n prototipe molekuul formaldimien, wat die kern vorm van die groter fotochromiese molekuul dithizonatophenyl kwik (DPM), word die modellering van die molekuul meer ingewikkeld tot laasgenoemde bestudeer kan word asook sy fotochromiese afgeleides wat vervanging van elektronryk en elektronarm radikale by orto, meta en para posisies van die phenyl ringe insluit. DFT berekeninge word met spektra van Absorpsiespektroskopie met UV en sigbare lig asook tyd opgeloste spektra, verkry dmv femtosekondespektroskopie, vergelyk. In pol^ere aprotiese, pol^ere protiese en nie-pol^ere oplosmiddels, isomeriseer die molekuul om die C=N dubbelbinding. Daar kan tussen die twee isomere onderskei word deur dat die een in oplossing in sy grondtoestand blou en die ander een oranje voorkom. Die isomerisering is’n fotogeinduseerde proses. Die optimering van die molekul^ere struktuur, absorpsiespektra, oplosmiddel-afhanklikheid, en potensiële energievlak metings van die molekuul word bestudeer. Die sterk/swak wisselwerking wat in pol^ere protiese/aprotiese oplosmiddels verskyn word geopenbaar deur die hoe/lae absorpsie van die sekond^ere bande van die molekules. Daar is gevind dat die absorpsiespektra van DPM bathochromies in oplosmiddels met hoë diëlektriese konstantes is. Vir die potensiële energievlak berekeninge van die grondtoestand word rigiede en ontspanne metodes gebruik waar laasgenoemde met gebroke simmetrie berekeninge verkry word. Van alle metodes wat vir berekeninge gebruik was, gee die B3LYP/CEP-31G metode die beste benadering aan eksperimentele data. Alle berekeninge word gedoen met twee bekende sagteware pakkette; Amsterdam Density Functional (ADF) en Gaussian, wat op twee verskillende DFT metodes gebaseer is.
ENGLISH ABSTRACT: Density functional theory is a useful computational tool in the understanding of molecular dynamics on potential energy surfaces. Starting with a prototype molecule formaldimine, the photochromic molecule dithizonatophenylmercury II (DPM) and a set of its photochromic derivatives, (involving substitutions of electron donating and electron withdrawing substituents at ortho, meta and para positions of the dithizonato phenyl rings), are studied through density functional calculation in comparison with steady state absorption spectra obtained from UV-Visible and femto second spectroscopy experiments. In polar aprotic, polar protic and non-polar solvents these molecules isomerise around C=N double bond chromophore, from orange electronic ground states to blue electronic ground states upon photo-excitation. We investigate the structural optimisations, the absorption spectra, the solvent dependence and the potential energy surface (PES) of these molecules. The strong (weak) interactions exhibited by the polar protic (aprotic) solvents used are revealed through high (low) absorbance in the secondary bands of these molecules. The absorption spectra of DPM are found to be bathochromic in solvents with high dielectric constants. For the ground state PES calculation we make use of rigid and relaxed methods, and the latter is obtained through broken symmetry calculation. Of all the methods used in calculation, B3LYP/CEP-31G method gives the best approximation to the experimental data. All calculations are done using the two renown software, Amsterdam Density Functional (ADF) and Gaussian, availing their different density functional methods.
Thompson, Mark R. "The multielectron dissociative ionization of molecules probed by intense laser fields." Thesis, University of Reading, 1997. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.363715.
Full textStansfield, R. A. "Computer simulations on the sputtering of solid surfaces by high energy ions and molecules." Thesis, University of Cambridge, 1989. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.305657.
Full textHunniford, C. A. "Ionization and fragmentation of biologically relevant molecules by low energy ions and UV photons." Thesis, Queen's University Belfast, 2007. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.437413.
Full textShibano, Yuki. "Energy and Electron Transfer in Novel Conjugated Molecules and Their Application to Photoelectrochemical Devices." 京都大学 (Kyoto University), 2007. http://hdl.handle.net/2433/49146.
Full textKyoto University (京都大学)
0048
新制・課程博士
博士(工学)
甲第13396号
工博第2867号
新制||工||1421(附属図書館)
25552
UT51-2007-Q797
京都大学大学院工学研究科分子工学専攻
(主査)教授 今堀 博, 教授 川﨑 昌博, 教授 榊 茂好
学位規則第4条第1項該当