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

Mostrar todas las versiones(3)

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 dist...

Descripción completa

Guardado en:
Detalles Bibliográficos
Autores principales: Marañon, J., Grinberg, H.
Formato: JOUR
Materias:
Specific calculations and results
Acceso en línea:http://hdl.handle.net/20.500.12110/paper_03926737_v2_n4_p1081_Maranon
Aporte de:
Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA) de Universidad de Buenos Aires
id todo:paper_03926737_v2_n4_p1081_Maranon
record_format dspace
spelling todo:paper_03926737_v2_n4_p1081_Maranon2023-10-03T15:33:53Z Orbital SCF energies in the double proton transfer of the adenine-thymine base pair Marañon, J. Grinberg, H. Specific calculations and results 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. © 1983 Società Italiana di Fisica. Fil:Grinberg, H. Universidad de Buenos Aires. Facultad de Ciencias Exactas y Naturales; Argentina. JOUR info:eu-repo/semantics/openAccess http://creativecommons.org/licenses/by/2.5/ar http://hdl.handle.net/20.500.12110/paper_03926737_v2_n4_p1081_Maranon
institution Universidad de Buenos Aires
institution_str I-28
repository_str R-134
collection Biblioteca Digital - Facultad de Ciencias Exactas y Naturales (UBA)
topic Specific calculations and results
spellingShingle Specific calculations and results
Marañon, J.
Grinberg, H.
Orbital SCF energies in the double proton transfer of the adenine-thymine base pair
topic_facet Specific calculations and results
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. © 1983 Società Italiana di Fisica.
format JOUR
author Marañon, J.
Grinberg, H.
author_facet Marañon, J.
Grinberg, H.
author_sort Marañon, J.
title Orbital SCF energies in the double proton transfer of the adenine-thymine base pair
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
url http://hdl.handle.net/20.500.12110/paper_03926737_v2_n4_p1081_Maranon
work_keys_str_mv AT maranonj orbitalscfenergiesinthedoubleprotontransferoftheadeninethyminebasepair
AT grinbergh orbitalscfenergiesinthedoubleprotontransferoftheadeninethyminebasepair
_version_ 1807318401417216000

Ejemplares similares