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Effect of the state of h‐b ‐1 hydrogen bond on the character of some atom vibrations in guanine‐cytosine pair of the DNA molecule
Author(s) -
Tolpygo Kiril B.,
Grebneva Helen A.
Publication year - 1996
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/(sici)1097-461x(1996)57:2<219::aid-qua8>3.0.co;2-0
Subject(s) - guanine , cytosine , molecule , chemistry , dna , hydrogen atom , hydrogen bond , character (mathematics) , atom (system on chip) , crystallography , stereochemistry , group (periodic table) , nucleotide , biochemistry , organic chemistry , computer science , gene , embedded system , geometry , mathematics
For the first hydrogen bond of the guanine‐cytosine (G‐C) pair, the potential function V ( r , R ) is found for the nonequilibrium bond length R . A new form of the semiempirical potential function, Clementi's calculations for V ( r , R 0 ) and some experimental data are used. New wave functions and energy levels as a function of the H‐bond length for the ground and several excited states are obtained. This allows one to obtain frequencies and amplitudes of some vibrations of the G‐C pair side groups involved in the formation of the hydrogen bond when the latter is not excited and when it is excited to the first energy level. © 1996 John Wiley & Sons, Inc.