2024-03-28T21:18:07Zhttps://eprints.lib.hokudai.ac.jp/dspace-oai/requestoai:eprints.lib.hokudai.ac.jp:2115/581342022-11-17T02:08:08Zhdl_2115_20059hdl_2115_151Quantum mechanical molecular interactions for calculating the excitation energy in molecular environments : a first-order interacting space approachHasegawa, Jun-yaYanai, KazumaIshimura, Kazuyadecomposition analysisdispersion effectsexcited statespolarization effectssolute-solvent clusters421Intermolecular 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.Wiley-VCHJournal Articleapplication/pdfhttp://hdl.handle.net/2115/58134https://eprints.lib.hokudai.ac.jp/dspace/bitstream/2115/58134/1/Hasegawa_et_al-2015-ChemPhysChem.pdf1439-42351439-7641AA11492321Chemphyschem1623053112015-02-02enginfo:pmid/25393373info:doi/10.1002/cphc.201402635http://creativecommons.org/licenses/by/4.0/publisher