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Quantum Mechanical Molecular Interactions for Calculating the Excitation Energy in Molecular Environments: A First‐Order Interacting Space Approach |
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| Authors: | Prof Jun‐ya Hasegawa Kazuma Yanai Dr Kazuya Ishimura |
| Institution: | 1. Catalysis Research Center, Hokkaido University, Kita 21, Nishi 10, Kita‐ku, Sapporo, 011‐0021 (Japan);2. JST‐CREST, 4‐1‐8 Honcho, Kawaguchi, Saitama, 332‐0012 (Japan);3. Department of Theoretical and Computational Molecular Science, Institute for Molecular Science, 38 Nishigo‐Naka, Myodaiji, Okazaki 444‐8585 (Japan) |
| Abstract: | Intermolecular interactions regulate the molecular properties in proteins and solutions such as solvatochromic systems. Some of the interactions have to be described at an electronic‐structure level. In this study, a commutator for calculating the excitation energy is used for deriving a first‐order interacting space (FOIS) to describe the environmental response to solute excitation. The FOIS wave function for a solute‐in‐solvent cluster is solved by second‐order perturbation theory. The contributions to the excitation energy are decomposed into each interaction and for each solvent. |
| Keywords: | decomposition analysis dispersion effects excited states polarization effects solute– solvent clusters |