0181112 - UFCH-W 20010018 RIV US eng J - Journal Article
Shishkin, O. V. - Gorb, L. - Hobza, Pavel - Leszczynski, J.
Structural Nonrigitidy of Nucleid Acid Bases. Post-Hartree-Fock ab initio Study.
International Journal of Quantum Chemistry. Roč. 80, 4/5 (2000), s. 1116-1124. ISSN 0020-7608. E-ISSN 1097-461X
Grant - others:NSF(US) 94-4-756-01; NIH(US) G12RR13459
Institutional research plan: CEZ:AV0Z4040901
Keywords : uracyl * thymine * isocytosine guanine and adenine
Subject RIV: CF - Physical ; Theoretical Chemistry
Impact factor: 1.317, year: 2000

Pyrimidine ring deformation modes in uracyl, thymine, cytosine, isocytosine guanine and adenine were analyzed using normal vibrations calculated at the MP2/6-31G(d,p) levels of theory. We have introduced the theoretical approach based on the combined analysis of the shape of the relaxed potential surface, normal out-of-plane frequencies, and the amplitudes of the coresponding vibrations.
Permanent Link: http://hdl.handle.net/11104/0077711