Wydział Chemii

Cristina Puzzarini

Małgorzata Biczysko

Vincenzo Barone

2011

Journal of Chemical Theory and Computation

7

3702-3710

10.1021/ct200552m

Naukowa

Angielski

Artykuł

The vibrational spectrum (frequencies as well as intensities) of uracil has been investigated at a high level of theory. The harmonic force field has been evaluated at the coupled-cluster (CC) level in conjunction with a triple-ζ basis set. Extrapolation to the basis set limit as well as inclusion of core-correlation and diffuse-function corrections have been considered by means of the second-order Møller–Plesset perturbation theory. To go beyond the harmonic approximation, a hybrid CC/DFT approach has been employed, which will be proved to provide state-of-the-art results. As the spectroscopic investigation of uracil is hampered by numerous Fermi resonances, models for explicitly taking them into account have been implemented and applied. On general grounds, the computational procedure presented is able to provide the proper accuracy to support experimental investigations of large molecules of biological interest.

Basis sets, Density functional theory, Molecular mechanics, Uracil

http://dx.doi.org/10.1021/ct200552m

https://www.acs.org/content/acs/en.html