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

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...

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Detalles Bibliográficos
Autor principal: Grinberg, Horacio
Publicado: 1983
Materias:
Specific calculations and results
Acceso en línea:https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03926737_v2_n4_p1081_Maranon
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 paper:paper_03926737_v2_n4_p1081_Maranon
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spelling paper:paper_03926737_v2_n4_p1081_Maranon2023-06-08T15:40:58Z Orbital SCF energies in the double proton transfer of the adenine-thymine base pair Grinberg, Horacio 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. 1983 https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03926737_v2_n4_p1081_Maranon 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
Grinberg, Horacio
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.
author Grinberg, Horacio
author_facet Grinberg, Horacio
author_sort Grinberg, Horacio
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
publishDate 1983
url https://bibliotecadigital.exactas.uba.ar/collection/paper/document/paper_03926737_v2_n4_p1081_Maranon
http://hdl.handle.net/20.500.12110/paper_03926737_v2_n4_p1081_Maranon
work_keys_str_mv AT grinberghoracio orbitalscfenergiesinthedoubleprotontransferoftheadeninethyminebasepair
_version_ 1768546446854848512

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