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
- Institución
- Universidad Nacional de La Plata
- OAI Identificador
- oai:sedici.unlp.edu.ar:10915/139478
Ver los metadatos del registro completo
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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 |
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SEDICI (UNLP) - Universidad Nacional de La Plata |
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