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 8 of 8 for “"ab initio potential energy"”.
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Mid Infrared Investigation of Two Isomers of the CO-N2O van der Waals Complex
… concerning OC-CO2. We show that the most recent ab initio potential energy surface is inadequate in predicting the intermolecular frequencies for both isomers (CO-N2O and OC-N2O).
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Investigations of Ice Photodynamics: Molecular Dynamics Studies and an Apparatus for Solid Sample Velocity Map Imaging
… clouds in the interstellar medium. High energy photons initiate photoreactions via excitation of water or contaminant species within these environments. This thesis describes increasingly sophisticated Molecular Dynamics (MD) simulations applied to investigate photodynamics in amorphous …
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Machine Learning Interatomic Potentials to Predict Bond Dissociation Energies
Empirical force fields are valuable tools in computational chemistry, however, they suffer from limitations in terms of accuracy, transferability and their lack of applicability to open-shell structures. Recently, Machine Learning Interatomic Potentials (MLIPs) have emerged as versatile surrogate …
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Ultraviolet and visible absorption spectra of potassium and potassium-xenon mixtures
The visible absorption spectrum of the potassium dimer has been studied using a new type of optical cell designed specifically for the alkali vapors or alkali-rare gas mixtures. Particular emphasis has been placed on examining the diffuse K2 bands lying at 722 nm, 575 nm, 478 nm and 402 nm. …
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Development Of New Algorithms For Exploring The Potential Energy Landscape Of Chemical Reactions
… transition states by utilizing information about the atomic bonding in the reactants and products. These methods are then benchmarked against a standard transition state optimization approach utilizing a test set of 20 reactions, with energies computed at both semiempirical and density …
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High-resolution infrared spectroscopy of large molecules and water clusters using quantum cascade lasers
… powerful tool for obtaining detailed information about molecules and molecular clusters. This dissertation presents several high-resolution spectroscopic studies of large molecules and water clusters which have been obtained using a quantum cascade laser (QCL) based infrared spectrometer coupled …
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Reduced-order model framework for thermochemical non-equilibrium hypersonic flows
… chemistry and computational power have enabled the construction of extremely detailed models for the chemical non-equilibrium effects based on ab initio quantum chemistry data, called the state-to-state (StS) approach. Although the StS approach affords unprecedented accuracy for …
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Continuum breakdown assessment and state-based transport modeling for non-equilibrium hypersonic flows
… accurate reduced order frameworks allow for reliable yet efficient estimation of flowfield parameters, thus optimizing thermal protection system (TPS) design. Informed by these objectives, the first aspect of this work is directed towards the advancement of hybrid CFD/DSMC solvers. This involves …