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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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Title: Quantum mechanical molecular interactions for calculating the excitation energy in molecular environments : a first-order interacting space approach
Authors: Hasegawa, Jun-ya Browse this author
Yanai, Kazuma Browse this author
Ishimura, Kazuya Browse this author →KAKEN DB
Keywords: decomposition analysis
dispersion effects
excited states
polarization effects
solute-solvent clusters
Issue Date: 2-Feb-2015
Publisher: Wiley-VCH
Journal Title: Chemphyschem
Volume: 16
Issue: 2
Start Page: 305
End Page: 311
Publisher DOI: 10.1002/cphc.201402635
PMID: 25393373
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.
Rights: http://creativecommons.org/licenses/by/4.0/
Type: article
URI: http://hdl.handle.net/2115/58134
Appears in Collections:触媒科学研究所 (Institute for Catalysis) > 雑誌発表論文等 (Peer-reviewed Journal Articles, etc)

Submitter: 長谷川 淳也

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