Quantum mechanical molecular interactions for calculating the excitation energy in molecular environments : a first-order interacting space approach


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Please use this identifier to cite or link to this item:http://hdl.handle.net/2115/58134

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

OAI-PMH ( junii2 , jpcoar_1.0 )

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