Orbital SCF energies in the double proton transfer of the adenine-thymine base pair

Autores
Marañón, Julio; Grinberg, H.
Año de publicación
1983
Idioma
inglés
Tipo de recurso
artículo
Estado
versión publicada
Descripción
The double-minimum potential generated by the proton motion involved in the two hydrogen bonds of the adenine-thymine base pair can be accounted for through the orbital-energy spectrum. The results show that the greatest interaction between the molecular orbitals is found when the interprotonic distance of the protons is optimum,i.e. at the top of the barrier of the double-minimum potential. This raises the question of charge transfer electronic transitions as a possibility of modelling the behaviour of the double proton transfer in the excited states of this base pair.
Il potenziale a doppio minimo generato dal movimento dei protoni coinvolti nei due legami a idrogeno della coppia di basi ademina-timina può essere preso in considerazione attraverso lo spettro di energia orbitale. I risultati mostrano che la maggiore interazione tra orbitali molecolari si trova quando la distanza interprotonica dei prodotti è ottimale, cioè nel punto piú alto della barriera del potenziale a doppio minimo. Ciò solleva il problema della transizioni elettroniche con trasferimento di carica come una possibilità di regolare il comportamento del doppio trasferimento di protoni negli stati eccitati di questa coppia di basi.
Потенциал с двойным минимумом, образованный за счет движения протонов, участвующих в двух водородных связях пары оснований аденина и тимина, может быть объяснен с помощью спектра орбитальной энергии. Результаты показывают, что наибольшее взаимодействие между молекулярными орбиталями возникает, когда расстояние между протонами является оптимальным, т.е. на вершине барьера потенциала с двумя минимумами. При этом возникает вопрос о возможности моделирования поведения двойного переноса протонов в возбужденных состояниях этой пары оснований.
Instituto de Física La Plata
Materia
Física
Ciencias Exactas
double-minimum potential
double proton transfer
Nivel de accesibilidad
acceso abierto
Condiciones de uso
http://creativecommons.org/licenses/by-nc-sa/4.0/
Repositorio
SEDICI (UNLP)
Institución
Universidad Nacional de La Plata
OAI Identificador
oai:sedici.unlp.edu.ar:10915/139478

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network_name_str SEDICI (UNLP)
spelling Orbital SCF energies in the double proton transfer of the adenine-thymine base pairMarañón, JulioGrinberg, H.FísicaCiencias Exactasdouble-minimum potentialdouble proton transferThe double-minimum potential generated by the proton motion involved in the two hydrogen bonds of the adenine-thymine base pair can be accounted for through the orbital-energy spectrum. The results show that the greatest interaction between the molecular orbitals is found when the interprotonic distance of the protons is optimum,i.e. at the top of the barrier of the double-minimum potential. This raises the question of charge transfer electronic transitions as a possibility of modelling the behaviour of the double proton transfer in the excited states of this base pair.Il potenziale a doppio minimo generato dal movimento dei protoni coinvolti nei due legami a idrogeno della coppia di basi ademina-timina può essere preso in considerazione attraverso lo spettro di energia orbitale. I risultati mostrano che la maggiore interazione tra orbitali molecolari si trova quando la distanza interprotonica dei prodotti è ottimale, cioè nel punto piú alto della barriera del potenziale a doppio minimo. Ciò solleva il problema della transizioni elettroniche con trasferimento di carica come una possibilità di regolare il comportamento del doppio trasferimento di protoni negli stati eccitati di questa coppia di basi.Потенциал с двойным минимумом, образованный за счет движения протонов, участвующих в двух водородных связях пары оснований аденина и тимина, может быть объяснен с помощью спектра орбитальной энергии. Результаты показывают, что наибольшее взаимодействие между молекулярными орбиталями возникает, когда расстояние между протонами является оптимальным, т.е. на вершине барьера потенциала с двумя минимумами. При этом возникает вопрос о возможности моделирования поведения двойного переноса протонов в возбужденных состояниях этой пары оснований.Instituto de Física La Plata1983info:eu-repo/semantics/articleinfo:eu-repo/semantics/publishedVersionArticulohttp://purl.org/coar/resource_type/c_6501info:ar-repo/semantics/articuloapplication/pdf1081-1088http://sedici.unlp.edu.ar/handle/10915/139478enginfo:eu-repo/semantics/altIdentifier/issn/0392-6737info:eu-repo/semantics/altIdentifier/issn/1826-9893info:eu-repo/semantics/altIdentifier/doi/10.1007/bf02457143info:eu-repo/semantics/openAccesshttp://creativecommons.org/licenses/by-nc-sa/4.0/Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)reponame:SEDICI (UNLP)instname:Universidad Nacional de La Platainstacron:UNLP2025-09-29T11:31:58Zoai:sedici.unlp.edu.ar:10915/139478Institucionalhttp://sedici.unlp.edu.ar/Universidad públicaNo correspondehttp://sedici.unlp.edu.ar/oai/snrdalira@sedici.unlp.edu.arArgentinaNo correspondeNo correspondeNo correspondeopendoar:13292025-09-29 11:31:58.321SEDICI (UNLP) - Universidad Nacional de La Platafalse
dc.title.none.fl_str_mv Orbital SCF energies in the double proton transfer of the adenine-thymine base pair
title Orbital SCF energies in the double proton transfer of the adenine-thymine base pair
spellingShingle Orbital SCF energies in the double proton transfer of the adenine-thymine base pair
Marañón, Julio
Física
Ciencias Exactas
double-minimum potential
double proton transfer
title_short Orbital SCF energies in the double proton transfer of the adenine-thymine base pair
title_full Orbital SCF energies in the double proton transfer of the adenine-thymine base pair
title_fullStr Orbital SCF energies in the double proton transfer of the adenine-thymine base pair
title_full_unstemmed Orbital SCF energies in the double proton transfer of the adenine-thymine base pair
title_sort Orbital SCF energies in the double proton transfer of the adenine-thymine base pair
dc.creator.none.fl_str_mv Marañón, Julio
Grinberg, H.
author Marañón, Julio
author_facet Marañón, Julio
Grinberg, H.
author_role author
author2 Grinberg, H.
author2_role author
dc.subject.none.fl_str_mv Física
Ciencias Exactas
double-minimum potential
double proton transfer
topic Física
Ciencias Exactas
double-minimum potential
double proton transfer
dc.description.none.fl_txt_mv The double-minimum potential generated by the proton motion involved in the two hydrogen bonds of the adenine-thymine base pair can be accounted for through the orbital-energy spectrum. The results show that the greatest interaction between the molecular orbitals is found when the interprotonic distance of the protons is optimum,i.e. at the top of the barrier of the double-minimum potential. This raises the question of charge transfer electronic transitions as a possibility of modelling the behaviour of the double proton transfer in the excited states of this base pair.
Il potenziale a doppio minimo generato dal movimento dei protoni coinvolti nei due legami a idrogeno della coppia di basi ademina-timina può essere preso in considerazione attraverso lo spettro di energia orbitale. I risultati mostrano che la maggiore interazione tra orbitali molecolari si trova quando la distanza interprotonica dei prodotti è ottimale, cioè nel punto piú alto della barriera del potenziale a doppio minimo. Ciò solleva il problema della transizioni elettroniche con trasferimento di carica come una possibilità di regolare il comportamento del doppio trasferimento di protoni negli stati eccitati di questa coppia di basi.
Потенциал с двойным минимумом, образованный за счет движения протонов, участвующих в двух водородных связях пары оснований аденина и тимина, может быть объяснен с помощью спектра орбитальной энергии. Результаты показывают, что наибольшее взаимодействие между молекулярными орбиталями возникает, когда расстояние между протонами является оптимальным, т.е. на вершине барьера потенциала с двумя минимумами. При этом возникает вопрос о возможности моделирования поведения двойного переноса протонов в возбужденных состояниях этой пары оснований.
Instituto de Física La Plata
description The double-minimum potential generated by the proton motion involved in the two hydrogen bonds of the adenine-thymine base pair can be accounted for through the orbital-energy spectrum. The results show that the greatest interaction between the molecular orbitals is found when the interprotonic distance of the protons is optimum,i.e. at the top of the barrier of the double-minimum potential. This raises the question of charge transfer electronic transitions as a possibility of modelling the behaviour of the double proton transfer in the excited states of this base pair.
publishDate 1983
dc.date.none.fl_str_mv 1983
dc.type.none.fl_str_mv info:eu-repo/semantics/article
info:eu-repo/semantics/publishedVersion
Articulo
http://purl.org/coar/resource_type/c_6501
info:ar-repo/semantics/articulo
format article
status_str publishedVersion
dc.identifier.none.fl_str_mv http://sedici.unlp.edu.ar/handle/10915/139478
url http://sedici.unlp.edu.ar/handle/10915/139478
dc.language.none.fl_str_mv eng
language eng
dc.relation.none.fl_str_mv info:eu-repo/semantics/altIdentifier/issn/0392-6737
info:eu-repo/semantics/altIdentifier/issn/1826-9893
info:eu-repo/semantics/altIdentifier/doi/10.1007/bf02457143
dc.rights.none.fl_str_mv info:eu-repo/semantics/openAccess
http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
eu_rights_str_mv openAccess
rights_invalid_str_mv http://creativecommons.org/licenses/by-nc-sa/4.0/
Creative Commons Attribution-NonCommercial-ShareAlike 4.0 International (CC BY-NC-SA 4.0)
dc.format.none.fl_str_mv application/pdf
1081-1088
dc.source.none.fl_str_mv reponame:SEDICI (UNLP)
instname:Universidad Nacional de La Plata
instacron:UNLP
reponame_str SEDICI (UNLP)
collection SEDICI (UNLP)
instname_str Universidad Nacional de La Plata
instacron_str UNLP
institution UNLP
repository.name.fl_str_mv SEDICI (UNLP) - Universidad Nacional de La Plata
repository.mail.fl_str_mv alira@sedici.unlp.edu.ar
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