A State-Specific PCM–DFT method to include dynamic solvent effectsin the calculation of ionization energies: Application to DNA bases - Archive ouverte HAL Access content directly
Journal Articles Chemical Physics Letters Year : 2015

A State-Specific PCM–DFT method to include dynamic solvent effectsin the calculation of ionization energies: Application to DNA bases

(1, 2) , (2, 1) , (3)
1
2
3

Abstract

A State-Specific PCM–DFT method taking into account dynamical solvent effects in the calculation ofionization energies (IEs) is reported. Mono-methylated nucleobases, representative of DNA blocks, areused as a test case. The accuracy of several functionals is tested, the M05-2X functional providing themost consistent performance. The inclusion of some molecules of the first hydration shell does not sig-nificantly affect the computed IE. The obtained vertical and adiabatic IEs are in good agreement with theavailable experimental and computational results, supporting the reliability of our method, enabling thecalculation of first and upper ionization energies by using a single approach.
Not file

Dates and versions

cea-01170893 , version 1 (02-07-2015)

Identifiers

Cite

A. Munoz-Losa, D. Markovitsi, R. Improta. A State-Specific PCM–DFT method to include dynamic solvent effectsin the calculation of ionization energies: Application to DNA bases. Chemical Physics Letters, 2015, 634, pp.20-24. ⟨10.1016/j.cplett.2015.05.045⟩. ⟨cea-01170893⟩
52 View
0 Download

Altmetric

Share

Gmail Facebook Twitter LinkedIn More