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Ab initio determination of the ionization potentials of DNA and RNA nucleobases

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Ab initio determination of the ionization potentials of DNA and RNA nucleobases

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Roca Sanjuán, Daniel; Rubio Mas, María Mercedes; Merchán Bonete, Manuela; Serrano Andrés, Luis

Aquest document és un/a article, creat/da en: 2006

Este documento está disponible también en : http://scitation.aip.org/getpdf/servlet/GetPDFServlet?filetype=pdf&id=JCPSA6000125000008084302000001&idtype=cvips&prog=normal&doi=10.1063/1.2336217

Quantum chemical high level ab initio coupled-cluster and multiconfigurational perturbation methods have been used to compute vertical and adiabatic ionization potentials of the five canonical DNA and RNA nucleobases: uracil, thymine, cytosine, adenine, and guanine. Several states of their cations have been also calculated. The present results represent a systematic compendium of these magnitudes, establishing theoretical reference values at a level not reported before, calibrating computational strategies, and guiding the assignment of the features in the experimental photoelectron spectra.

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