Interaction between iron ion and dipole carbon monoxide inside spherical cavities
Autor(a) principal: | |
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Data de Publicação: | 2021 |
Outros Autores: | , |
Tipo de documento: | Artigo |
Idioma: | eng |
Título da fonte: | Repositório Institucional da UNESP |
Texto Completo: | http://dx.doi.org/10.1140/epjd/s10053-020-00018-y http://hdl.handle.net/11449/207181 |
Resumo: | Abstract: The interactions that occur within hemeproteins are important for biological systems and they are of interest for understanding living systems. In this way, it is important to know the vibrational and electrostatic interactions in this system. In this article, a study is made using a new approach to describe the interaction between iron ions and carbon monoxide inside spherical cavities that mimic volumes of protein cavities in three different media (vacuum, water and ice). We use an alternative trial wavefunction as an ansatz in the Variational Method for the calculation of the energy for a confined ion–dipole system. This trial function is inspired by Supersymmetric Quantum Mechanics. One of the results obtained is the value of the ground state energy of this interaction in a vacuum inside a spherical cavity of radius approximately equal to 12 Bohr radius obtained by the Variational Method. This result is compared with the energy value obtained by the second order Moller–Plesset perturbative method and there is a difference of approximately 1.9 10- 3 hartree (3.87%). Graphical abstract: [Figure not available: see fulltext.]. |
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Repositório Institucional da UNESP |
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Interaction between iron ion and dipole carbon monoxide inside spherical cavitiesAbstract: The interactions that occur within hemeproteins are important for biological systems and they are of interest for understanding living systems. In this way, it is important to know the vibrational and electrostatic interactions in this system. In this article, a study is made using a new approach to describe the interaction between iron ions and carbon monoxide inside spherical cavities that mimic volumes of protein cavities in three different media (vacuum, water and ice). We use an alternative trial wavefunction as an ansatz in the Variational Method for the calculation of the energy for a confined ion–dipole system. This trial function is inspired by Supersymmetric Quantum Mechanics. One of the results obtained is the value of the ground state energy of this interaction in a vacuum inside a spherical cavity of radius approximately equal to 12 Bohr radius obtained by the Variational Method. This result is compared with the energy value obtained by the second order Moller–Plesset perturbative method and there is a difference of approximately 1.9 10- 3 hartree (3.87%). Graphical abstract: [Figure not available: see fulltext.].Department of Physics Institute of Biosciences Humanities and Exact Sciences (Ibilce) Sao Paulo State University (Unesp), Campus Sao Jose do Rio Preto, Sao Jose do Rio PretoFederal Institute of Sao Paulo, Campus Votuporanga, VotuporangaDepartment of Physics Institute of Biosciences Humanities and Exact Sciences (Ibilce) Sao Paulo State University (Unesp), Campus Sao Jose do Rio Preto, Sao Jose do Rio PretoUniversidade Estadual Paulista (Unesp)Federal Institute of Sao Pauloda Silva, Josimar Fernando [UNESP]Caruso, Ícaro Putinhon [UNESP]Drigo Filho, Elso [UNESP]2021-06-25T10:50:16Z2021-06-25T10:50:16Z2021-01-01info:eu-repo/semantics/publishedVersioninfo:eu-repo/semantics/articlehttp://dx.doi.org/10.1140/epjd/s10053-020-00018-yEuropean Physical Journal D, v. 75, n. 1, 2021.1434-60791434-6060http://hdl.handle.net/11449/20718110.1140/epjd/s10053-020-00018-y2-s2.0-85099869826Scopusreponame:Repositório Institucional da UNESPinstname:Universidade Estadual Paulista (UNESP)instacron:UNESPengEuropean Physical Journal Dinfo:eu-repo/semantics/openAccess2021-10-23T16:23:04Zoai:repositorio.unesp.br:11449/207181Repositório InstitucionalPUBhttp://repositorio.unesp.br/oai/requestopendoar:29462021-10-23T16:23:04Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP)false |
dc.title.none.fl_str_mv |
Interaction between iron ion and dipole carbon monoxide inside spherical cavities |
title |
Interaction between iron ion and dipole carbon monoxide inside spherical cavities |
spellingShingle |
Interaction between iron ion and dipole carbon monoxide inside spherical cavities da Silva, Josimar Fernando [UNESP] |
title_short |
Interaction between iron ion and dipole carbon monoxide inside spherical cavities |
title_full |
Interaction between iron ion and dipole carbon monoxide inside spherical cavities |
title_fullStr |
Interaction between iron ion and dipole carbon monoxide inside spherical cavities |
title_full_unstemmed |
Interaction between iron ion and dipole carbon monoxide inside spherical cavities |
title_sort |
Interaction between iron ion and dipole carbon monoxide inside spherical cavities |
author |
da Silva, Josimar Fernando [UNESP] |
author_facet |
da Silva, Josimar Fernando [UNESP] Caruso, Ícaro Putinhon [UNESP] Drigo Filho, Elso [UNESP] |
author_role |
author |
author2 |
Caruso, Ícaro Putinhon [UNESP] Drigo Filho, Elso [UNESP] |
author2_role |
author author |
dc.contributor.none.fl_str_mv |
Universidade Estadual Paulista (Unesp) Federal Institute of Sao Paulo |
dc.contributor.author.fl_str_mv |
da Silva, Josimar Fernando [UNESP] Caruso, Ícaro Putinhon [UNESP] Drigo Filho, Elso [UNESP] |
description |
Abstract: The interactions that occur within hemeproteins are important for biological systems and they are of interest for understanding living systems. In this way, it is important to know the vibrational and electrostatic interactions in this system. In this article, a study is made using a new approach to describe the interaction between iron ions and carbon monoxide inside spherical cavities that mimic volumes of protein cavities in three different media (vacuum, water and ice). We use an alternative trial wavefunction as an ansatz in the Variational Method for the calculation of the energy for a confined ion–dipole system. This trial function is inspired by Supersymmetric Quantum Mechanics. One of the results obtained is the value of the ground state energy of this interaction in a vacuum inside a spherical cavity of radius approximately equal to 12 Bohr radius obtained by the Variational Method. This result is compared with the energy value obtained by the second order Moller–Plesset perturbative method and there is a difference of approximately 1.9 10- 3 hartree (3.87%). Graphical abstract: [Figure not available: see fulltext.]. |
publishDate |
2021 |
dc.date.none.fl_str_mv |
2021-06-25T10:50:16Z 2021-06-25T10:50:16Z 2021-01-01 |
dc.type.status.fl_str_mv |
info:eu-repo/semantics/publishedVersion |
dc.type.driver.fl_str_mv |
info:eu-repo/semantics/article |
format |
article |
status_str |
publishedVersion |
dc.identifier.uri.fl_str_mv |
http://dx.doi.org/10.1140/epjd/s10053-020-00018-y European Physical Journal D, v. 75, n. 1, 2021. 1434-6079 1434-6060 http://hdl.handle.net/11449/207181 10.1140/epjd/s10053-020-00018-y 2-s2.0-85099869826 |
url |
http://dx.doi.org/10.1140/epjd/s10053-020-00018-y http://hdl.handle.net/11449/207181 |
identifier_str_mv |
European Physical Journal D, v. 75, n. 1, 2021. 1434-6079 1434-6060 10.1140/epjd/s10053-020-00018-y 2-s2.0-85099869826 |
dc.language.iso.fl_str_mv |
eng |
language |
eng |
dc.relation.none.fl_str_mv |
European Physical Journal D |
dc.rights.driver.fl_str_mv |
info:eu-repo/semantics/openAccess |
eu_rights_str_mv |
openAccess |
dc.source.none.fl_str_mv |
Scopus reponame:Repositório Institucional da UNESP instname:Universidade Estadual Paulista (UNESP) instacron:UNESP |
instname_str |
Universidade Estadual Paulista (UNESP) |
instacron_str |
UNESP |
institution |
UNESP |
reponame_str |
Repositório Institucional da UNESP |
collection |
Repositório Institucional da UNESP |
repository.name.fl_str_mv |
Repositório Institucional da UNESP - Universidade Estadual Paulista (UNESP) |
repository.mail.fl_str_mv |
|
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1803649272751587328 |