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Anomalous broadening of DMABN electronic spectra in solutions

100%

Tomin V. , Hubisz K.

Optica Applicata

2006

tom Vol. 36, nr 4

s. 475--481

The results of spectral broadening study of electronic bands of an archetype molecule with intramolecular charge transfer in the excited state, n-dimethylaminobenzonithrile (DMABN), in polar solvents are discussed. The broadening is anomalously large, it amounts to 8000 cm–1, and manifests itself in both luminescence and excitation spectra. The explanation of the results obtained is based on treating a solution as a set of chemically identical solvates with solute in the centre, which have different energies of the pure electronic transitions. The inhomogeneity is likely to arise due to both the intermolecular effect of luminophor environment on its spectra in polar solvents and the existence of various conformers of DMABN.

Theoretical study of electron affinities for selected diatomic molecules

80%

Wróblewski T. , Hubisz K. , Antonowicz J.

tom Vol. 40, nr 3

601--608

Ab initio Hartree–Fock (HF) methods and different hybrid density functional theories (DFT), i.e., LSDA, BPV86, B3LYP, B3PV91, MPW1PW91, PBEPBE, PBE1PBE, HCTH, THCTH and TPSSTPSS, have been used to evaluate electron affinities (EAs) for selected diatomic molecules. Computations have also been made at the high level ab initio quadratic complete basis set (CBS-Q) method. The results show that HF calculations underestimate and DFT overestimate EA’s values in comparison to experimental data. We obtain the best agreement with experimental values of EA’s in DFT calculations with PBE1PBE, TPSSTPSS, THCTH and PBE1PBE functionals for OH, NaBr, LiBr and F2 molecules, respectively.