Dissociation threshold of H218O: Validating ab initio calculations by state-selective triple-resonance spectroscopy

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Disinfection processes such as chlorination, chloramination, and ozonation are a crucial measure to provide safe drinking water because they effectively inactivate pathogenic microorganisms. However, these processes can also lead to the formation of harmfu ...

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Triple-resonance vibrational spectroscopy is used to determine the lowest dissociation energy, D0, for the water isotopologue HD16O as 41 239.7 ± 0.2 cm−1 and to improve D0 for H216O to 41 145.92 ± 0.12 cm−1. Ab initio calculations including systematic bas ...

Extracting reliable thermochemical parameters from molecular dynamics simulations of chemical reactions, although based on ab initio methods, is generally hampered by difficulties in reproducing the results and controlling the statistical errors. This is a ...

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This thesis addresses advances in the field of computational Nuclear Magnetic Resonance (NMR) with two specific objectives: 1) developing an approach enabling the direct probing of intramolecular electronic effects on molecular properties; 2) assessing and ...

Dissociation threshold of H218O: Validating ab initio calculations by state-selective triple-resonance spectroscopy

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