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AM1 calculation of the nucleic acid bases structure and vibrational spectra

✍ Scribed by D.N. Govorun; V.D. Danchuk; Ya.R. Mishchuk; I.V. Kondratyuk; N.F. Radomsky; N.V. Zheltovsky

Publisher
Elsevier Science
Year
1992
Tongue
English
Weight
344 KB
Volume
267
Category
Article
ISSN
0022-2860

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The vibrational spectra of the nucleic acid bases adenine, thymine, guanine, and cytosine are calculated in the frame of density functional theory Ž . DFT . In particular we use the Kohn᎐Sham scheme with gradient corrections for exchange and correlation to determine normal modes, frequencies, and in