Linear and nonlinear optical properties of nucleic acid bases

[Display omitted] ► Electronic and vibrational (hyper)polarizabilities of nucleobases were computed. ► We used HF, MPn, CCSD and DFT levels of calculation with the aug-cc-pVDZ basis set. ► Solvation effects were evaluated under the PCM approximation. ► The OKE, IDRI, EFISHG and THG NLO processes wer...

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Bibliographic Details
Published in:Chemical physics 2013-01, Vol.410, p.90-98
Main Author: Alparone, Andrea
Format: Article
Language:English
Subjects:
(Hyper)polarizabilities
Ab initio calculations
DFT calculations
NLO properties
Nucleic acid bases
Solvent effects
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Summary:[Display omitted] ► Electronic and vibrational (hyper)polarizabilities of nucleobases were computed. ► We used HF, MPn, CCSD and DFT levels of calculation with the aug-cc-pVDZ basis set. ► Solvation effects were evaluated under the PCM approximation. ► The OKE, IDRI, EFISHG and THG NLO processes were investigated at λ=1064nm. ► The CAM-B3LYP functional furnishes satisfactory (hyper)polarizability predictions. Electronic and vibrational (hyper)polarizabilities of neutral nucleic acid bases (uracil, thymine, cytosine, adenine, hypoxanthine and guanine) were determined using Hartree–Fock, correlated MPn (n=2, 4), CCSD and DFT (B3LYP, B97-1, CAM-B3LYP) methods. The computations were performed in gaseous and aqueous phases for the most stable tautomeric forms. Frequency-dependent second-order hyperpolarizabilities were calculated for the OKE, IDRI, EFISHG and THG nonlinear optical processes at the wavelength of 1064nm. The results show that the average electronic polarizabilities increase in the order uracil
ISSN:0301-0104
DOI:10.1016/j.chemphys.2012.11.005