Year: 2024
Type: dissertation
Abstract: It is well known that the environment, for example, a solvation shell can fundamentally alter the energetics and properties of a chemical system. New types of electronic states can appear depending on the environment, reaction pathways can change, and entirely new reactions can become possible. This has been investigated in great detail for many heat-driven reactions that proceed through the ground electronic state. The same principle applies to electron-induced reactions that proceed through electron-attached or ionized states, but much less is known about such systems. In the present work, environment effects shall be investigated in a systematic manner for electron-attached and ionized electronic states based on the combination of projector-based quantum embedding [F.R. Manby et al., J. Chem. Theory Comput. 8, 2564 (2012)] with equation-of-motion coupled-cluster (EOM-CC) methods.
Source: Lirias
Author: Parravicini, Valentina
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: green
OpenAlex ID: W7032865257
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