| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5374167 | Chemical Physics | 2013 | 9 Pages |
Abstract
⺠Electronic and vibrational (hyper)polarizabilities of nucleobases were computed. ⺠We used HF, MPn, CCSD and DFT levels of calculation with the aug-cc-pVDZ basis set. ⺠Solvation effects were evaluated under the PCM approximation. ⺠The OKE, IDRI, EFISHG and THG NLO processes were investigated at λ = 1064 nm. ⺠The CAM-B3LYP functional furnishes satisfactory (hyper)polarizability predictions.
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Physical and Theoretical Chemistry
Authors
Andrea Alparone,