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 7 of 7 for “"Molecular Energies"”.
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Building an apparatus for ultracold lithium-potassium Fermi-Fermi mixtures
… spectroscopy on the atoms to determine the Li-K molecular energies and collisional properties. Using this information, we can transfer weakly-bound Feshbach LiK molecules into their ground state. LiK has an electric dipole moment and will open the door to the study of novel materials with very …
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Effects of a vibrationally excited gas on viscous shock-layer flows
… nitrogen and oxygen in which all internal molecular energies including molecular vibration are considered. This leads to an adequate thermodynamic description of air up to dissociation. The thermodynamic and transport properties of this "vibrationally excited" gas are presented and compared …
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The study of proton-donor proton-acceptor interactions by infrared spectroscopy and computer modelling
… was studied in CCl^.The effect of inter and intramolecular hydrogen-bonding is discussed. Models of monomer and dimer carboxylic acids were constructed using the Chem-X computer modelling package(Chemical Design Ltd.). Molecular energies were generated for the most stable acid conformations. For …
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N-Representability in the Quantum Kernel Energy Method
… Method (KEM) delivers accurate full molecule energies using less computational resources than standard ab-initio quantum chemical approaches. KEM achieves this efficiency by decomposing a system of atoms into disjoint subsets called kernels. The results of full ab-initio calculations on each …
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2,4,6-Tris(isopropylamino)-1,3,5-trinitrobenzene : Probing the Impact of Crystal Packing Forces in the Dimorphs and the Cocrystals–Experimental and Theoretical Study
… (force field and ab-initio). The crystal and molecular structures were determined by X-ray diffraction. For thermal analysis investigations a combination of Differential Scanning Calorimetry (DSC) and Thermogravimetry (TG) measurements were done. In our work we have calculated the …
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Advancements in Monte Carlo many body methods
… theory is principally used to provide molecular energies, while many-body Green's function provides electron binding energies. Importantly, these methods are systematically improvable, which means there is a prescribed route to increase the accuracy of their results. They are also size …