Semiclassical (SC) spectroscopy is a powerful tool to investigate the vibrational properties of even large dimensional systems and it is able to include quantum effects. For this reason, SC approaches are appropriate to tackle the investigation of water-based systems from gas-phase clusters to microsolvated and solvated systems. Applications to pure water solvation, glycine microsolvation, and thymidine solvation will be presented together with a new many-body potential energy surface for water, named q-AQUA, built at CCSD(T) level of theory with inclusion of 4-body interactions.
Semiclassical vibrational spectroscopy of water-based systems / R. Conte. ((Intervento presentato al convegno Challenges of molecular spectroscopy: Theory meets experiment tenutosi a Lausanne nel 2022.
Semiclassical vibrational spectroscopy of water-based systems
R. Conte
2022
Abstract
Semiclassical (SC) spectroscopy is a powerful tool to investigate the vibrational properties of even large dimensional systems and it is able to include quantum effects. For this reason, SC approaches are appropriate to tackle the investigation of water-based systems from gas-phase clusters to microsolvated and solvated systems. Applications to pure water solvation, glycine microsolvation, and thymidine solvation will be presented together with a new many-body potential energy surface for water, named q-AQUA, built at CCSD(T) level of theory with inclusion of 4-body interactions.
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