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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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 |