Quantum Mechanical Molecular Interactions for Calculating the Excitation Energy in Molecular Environments: A First-Order Interacting Space Approach

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...

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Detalles Bibliográficos
Autores principales: Hasegawa, Jun-ya, Yanai, Kazuma, Ishimura, Kazuya
Formato: Online Artículo Texto
Lenguaje:English
Publicado: WILEY-VCH Verlag 2015
Materias:
Communications
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4501320/
https://www.ncbi.nlm.nih.gov/pubmed/25393373
http://dx.doi.org/10.1002/cphc.201402635
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author Hasegawa, Jun-ya
Yanai, Kazuma
Ishimura, Kazuya
author_facet Hasegawa, Jun-ya
Yanai, Kazuma
Ishimura, Kazuya
author_sort Hasegawa, Jun-ya
collection PubMed
description 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.
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spelling pubmed-45013202015-07-21 Quantum Mechanical Molecular Interactions for Calculating the Excitation Energy in Molecular Environments: A First-Order Interacting Space Approach Hasegawa, Jun-ya Yanai, Kazuma Ishimura, Kazuya Chemphyschem Communications 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. WILEY-VCH Verlag 2015-02-02 2014-11-13 /pmc/articles/PMC4501320/ /pubmed/25393373 http://dx.doi.org/10.1002/cphc.201402635 Text en © 2014 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited. https://creativecommons.org/licenses/by/4.0/ © 2014 The Authors. Published by Wiley-VCH Verlag GmbH & Co. KGaA. This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.
spellingShingle Communications
Hasegawa, Jun-ya
Yanai, Kazuma
Ishimura, Kazuya
Quantum Mechanical Molecular Interactions for Calculating the Excitation Energy in Molecular Environments: A First-Order Interacting Space Approach
title Quantum Mechanical Molecular Interactions for Calculating the Excitation Energy in Molecular Environments: A First-Order Interacting Space Approach
title_full Quantum Mechanical Molecular Interactions for Calculating the Excitation Energy in Molecular Environments: A First-Order Interacting Space Approach
title_fullStr Quantum Mechanical Molecular Interactions for Calculating the Excitation Energy in Molecular Environments: A First-Order Interacting Space Approach
title_full_unstemmed Quantum Mechanical Molecular Interactions for Calculating the Excitation Energy in Molecular Environments: A First-Order Interacting Space Approach
title_short Quantum Mechanical Molecular Interactions for Calculating the Excitation Energy in Molecular Environments: A First-Order Interacting Space Approach
title_sort quantum mechanical molecular interactions for calculating the excitation energy in molecular environments: a first-order interacting space approach
topic Communications
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4501320/
https://www.ncbi.nlm.nih.gov/pubmed/25393373
http://dx.doi.org/10.1002/cphc.201402635
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