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Molecular Interactions Induced by a Static Electric Field in Quantum Mechanics and Quantum Electrodynamics

[Image: see text] By means of quantum mechanics and quantum electrodynamics applied to coupled harmonic Drude oscillators, we study the interaction between two neutral atoms or molecules subject to a uniform static electric field. Our focus is to understand the interplay between leading contribution...

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Autores principales: Karimpour, Mohammad Reza, Fedorov, Dmitry V., Tkatchenko, Alexandre
Formato: Online Artículo Texto
Lenguaje:English
Publicado: American Chemical Society 2022
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8919329/
https://www.ncbi.nlm.nih.gov/pubmed/35231170
http://dx.doi.org/10.1021/acs.jpclett.1c04222
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author Karimpour, Mohammad Reza
Fedorov, Dmitry V.
Tkatchenko, Alexandre
author_facet Karimpour, Mohammad Reza
Fedorov, Dmitry V.
Tkatchenko, Alexandre
author_sort Karimpour, Mohammad Reza
collection PubMed
description [Image: see text] By means of quantum mechanics and quantum electrodynamics applied to coupled harmonic Drude oscillators, we study the interaction between two neutral atoms or molecules subject to a uniform static electric field. Our focus is to understand the interplay between leading contributions to field-induced electrostatics/polarization and dispersion interactions, as considered within the employed Drude model for both non-retarded and retarded regimes. For the first case, we present an exact solution for two coupled oscillators obtained by diagonalizing the corresponding quantum-mechanical Hamiltonian and demonstrate that the external field can control the strength of different intermolecular interactions and relative orientations of the molecules. In the retarded regime described by quantum electrodynamics, our analysis shows that field-induced electrostatic and polarization energies remain unchanged (in isotropic and homogeneous vacuum) compared to the non-retarded case. For interacting species modeled by quantum Drude oscillators, the developed framework based on quantum mechanics and quantum electrodynamics yields the leading contributions to molecular interactions under the combined action of external and vacuum fields.
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spelling pubmed-89193292022-03-15 Molecular Interactions Induced by a Static Electric Field in Quantum Mechanics and Quantum Electrodynamics Karimpour, Mohammad Reza Fedorov, Dmitry V. Tkatchenko, Alexandre J Phys Chem Lett [Image: see text] By means of quantum mechanics and quantum electrodynamics applied to coupled harmonic Drude oscillators, we study the interaction between two neutral atoms or molecules subject to a uniform static electric field. Our focus is to understand the interplay between leading contributions to field-induced electrostatics/polarization and dispersion interactions, as considered within the employed Drude model for both non-retarded and retarded regimes. For the first case, we present an exact solution for two coupled oscillators obtained by diagonalizing the corresponding quantum-mechanical Hamiltonian and demonstrate that the external field can control the strength of different intermolecular interactions and relative orientations of the molecules. In the retarded regime described by quantum electrodynamics, our analysis shows that field-induced electrostatic and polarization energies remain unchanged (in isotropic and homogeneous vacuum) compared to the non-retarded case. For interacting species modeled by quantum Drude oscillators, the developed framework based on quantum mechanics and quantum electrodynamics yields the leading contributions to molecular interactions under the combined action of external and vacuum fields. American Chemical Society 2022-03-01 2022-03-10 /pmc/articles/PMC8919329/ /pubmed/35231170 http://dx.doi.org/10.1021/acs.jpclett.1c04222 Text en © 2022 The Authors. Published by American Chemical Society https://creativecommons.org/licenses/by/4.0/Permits the broadest form of re-use including for commercial purposes, provided that author attribution and integrity are maintained (https://creativecommons.org/licenses/by/4.0/).
spellingShingle Karimpour, Mohammad Reza
Fedorov, Dmitry V.
Tkatchenko, Alexandre
Molecular Interactions Induced by a Static Electric Field in Quantum Mechanics and Quantum Electrodynamics
title Molecular Interactions Induced by a Static Electric Field in Quantum Mechanics and Quantum Electrodynamics
title_full Molecular Interactions Induced by a Static Electric Field in Quantum Mechanics and Quantum Electrodynamics
title_fullStr Molecular Interactions Induced by a Static Electric Field in Quantum Mechanics and Quantum Electrodynamics
title_full_unstemmed Molecular Interactions Induced by a Static Electric Field in Quantum Mechanics and Quantum Electrodynamics
title_short Molecular Interactions Induced by a Static Electric Field in Quantum Mechanics and Quantum Electrodynamics
title_sort molecular interactions induced by a static electric field in quantum mechanics and quantum electrodynamics
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8919329/
https://www.ncbi.nlm.nih.gov/pubmed/35231170
http://dx.doi.org/10.1021/acs.jpclett.1c04222
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