Global ETD Search
Search theses and dissertations gathered from participating repositories worldwide. Every result links back to the library that holds it. No account is needed.
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Showing 1 to 20 of 46 for “"Molecular orbitals"”.
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Fock's representation for molecular orbitals
V. Fock studied the hydrogen atom problem in momentum space by projecting the space onto a 4-dimensional hyper-sphere. He found that as a consequence of the symmetry of the problem in this space the eigen-functions are the R<sub>4</sub> spherical harmonics and that the eigenvalues are determined …
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A New Terazulenic Platform
… the design of materials for applications in molecular electronics. One of the special interests is the design of molecular rectifiers. This thesis includes the work toward a novel rectifying molecule. A terazulenic scaffold with electron-donating and electron-withdrawing groups at odd and …
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Investigation of structural properties in biomolecular systems using synchrotron-based spectroscopies
… techniques often cannot be applied to biomolecular systems, at least not without special postpreparation which often corrupts the desired properties of the pristine systems. In this work the capabilities of synchrotron-based, soft X-ray spectroscopies as an alternative way to unravel …
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Electronic Structure of Three Center Two Electron Bonds in Boron Rich Materials: A Study of Molecules, Crystals, and Amorphous Solids using the ab initio Orthogonalized Linear Combination of Atomic Orbitals Method
… number of electrons to populate all the molecular orbitals that would nominally be required for molecular cohesion. To overcome that electron deficiency, the icosahedral boron units tend to form interesting bonding structures with their neighbors in solids, and/or for molecular boron the …
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Benzimidazole-Based Fluorophores and Noncovalent Organic Frameworks
The previous studies of molecular cruciforms based on distyrylbis(arylethynyl)benzenes, tetrakis(arylethynyl)benzenes, tetrakis(alkynyl)ethenes, and benzobisoxazole cruciforms, and their use as chemical sensors will be introduced and summarized. We construct a simpler "half cruciform" architecture …
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Machine-Learned Representations of Basis Sets and Their Application in Quantum Computational Chemistry
… quantum resource requirements is to truncate the molecular Hilbert space via compact and efficient basis sets. However, most optimized basis sets either rely on predefined heuristics or require expensive classical computations, such as CASSCF orbital optimization or ℓ1-norm minimization of the …
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Theoretical studies on organic semiconductors
… calculation o f carrierm obilities in organic molecular crystals.Five models which have been proposed to account for thetransport of charge carriers in such crystals are discussed andevaluated in the light of the most recent improvements in theestimates of transfer integrals; and from these fiv …
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Electron Removal Processes in Proton-Methane Collisions
… we have used a spectral representation of the molecular Hamiltonian and a single-centre expansion of the initially populated molecular orbitals. The two-centre basis gen- erator method is then used to solve the time-dependent single-particle Schr ̈odinger equations. We have also used the …
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Structural, electronic and optical properties of cadmium sulfide nanoparticles
… of the completely saturated particles. The molecular orbitals (MOs), that are participating in the excitonic excitations, show the shape of the angular momenta of a hydrogen atom (s, p). Zincblende- and wurtzite-derived particles show very similar spectra, whereas the spectra of …
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ΦΑΣΜΑΤΟΣΚΟΠΙΚΗ ΚΑΙ ΗΛΕΚΤΡΟΧΗΜΙΚΗ ΜΕΛΕΤΗ ΕΝΩΣΕΩΝ ΣΥΝΑΡΜΟΓΗΣ ΤΟΥ ΚΟΒΑΛΤΙΟΥ (ΙΙΙ) ΚΑΙ ΧΑΛΚΟΥ (ΙΙ) ΜΕ Β-ΔΙΟΝΕΣ
… RACAH PARAMETER B AND THE ENERGY OF THE FRONTIER MOLECULAR ORBITALS. FURTHERMORE IT WAS ESTABLISHED THAT THE INDUCTIVE EFFECTS MODIFY THE SPHERICAL PORTION OF THE LIGAND FIELD AND THAT THE NEPLELAUXETIC EFFECT MUST BE CONSIDERED AS THE RESULT OF BOTH KINDS OF COVALENT INTERACTIONS. THE FIRST CT …
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Design, synthesis and characterization of thiazole-based conjugated polymers and their applications to n-channel organic electronics
… mobilities by advancing intra- and inter-molecular interactions between polymer chains, and the enhancement of ambient stability by decreasing the energy levels of frontier molecular orbitals. The structure-process-property relationships of thiazole-based n-channel conjugated polymers are …
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Diimine complexes of ruthenium(ii), rhenium(i) and iron(ii): from synthesis to DFT studies
… show the higher energy HOMO (highest occupied molecular orbital) orbitals of the four complexes are metal centered and the lower energy LUMO (lowest unoccupied molecular orbitals) are ligand centered.
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Supramolecular organisation, conformation and electronic properties of porphyrin molecules on metal substrates
The investigation and control of molecular properties is currently a dynamic research field. Here I present molecular level studies of porphyrin molecules adsorbed on metal surfaces via Low Temperature Scanning Tunneling Microscopy/Spectroscopy (STM/STS), supported by complementary X-ray absorption …
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FROM SYNTHESIS TO APPLICATION:PORPHYRINS AS VERSATILE COMPOUNDS IN ENERGY, SENSING, AND CATALYSIS
… it provides insights into the involved molecular orbitals. Tailoring the chemical structure enables the precise adjustment of the HOMO-LUMO energy gap, resulting in a macrocycle with distinctive absorption and redox properties. This versatility makes it suitable for a wide range of …
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NMR studies of acetylene absorbed on supported platinum catalysts
… of the platinum conduction band with adsorbate molecular orbitals with no spatial density at the carbon nucleus. Measurements of the deuterium spectrum reveal no obvious features that would prove useful in identifying different adsorbate structures. Spectrum and spin-locking measurements …
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Molecular manipulation with the scanning tunnelling microscope
This thesis presents two studies into molecular manipulation using scanning tunnelling microscopy (STM), dissociation of chrolobenzene (PhCl) and of 4,4´ dichlorobiphenyl (PCB) manipulation both on Si(111)-7×7 surface. An ab initio investigation is presented on a possible candidate for future …
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Molecular Electronic Structure via Photoelectron Imaging Spectroscopy
… photoelectron imaging spectrometry to probe the molecular electronic structure of various chemical systems, with an emphasis on photoelectron angular distributions. Experimental ion generation, mass selection, laser photodetachment, and photoelectron ion imaging were all done in a photoelectron …
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Very High Frequency EPR: Instrument and Applications
… the experimentally measured g matrices with the molecular and electronic structures are reported. The g shifts correlate linearly with $\lambda$ of their Huckel molecular orbitals; the largest g components are proportional to the $\pi$ spin densities on sulfur. In addition, the small proton …
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Developments of time-resolved XAFS spectroscopy techniques - applications in homogeneous catalysis
… near edge spectroscopy (XANES) directly probes molecular orbitals. The negative second derivative of these XANES data provides direct information on the energy and charge distribution within the different molecular orbitals. The corresponding orbital interaction diagrams are determined. …
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Naujų pirimidino - fenoksazino TADF spinduolių sintezė ir tyrimas /
… density distribution in highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbitals (LUMO). This results in narrowing the singlet-triplet energy gap (ΔEST) up to values, comparable to thermal energy at room temperature. Recently, compounds containing pyrimidine …
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