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Inne
The role of dispersion correction to DFT for modelling weakly bound molecular complexes in the ground and excited electronic states
Autorzy
Rok wydania
2008
Czasopismo
Numer woluminu
346
Strony
247-256
DOI
10.1016/j.chemphys.2008.02.036
Kolekcja
Język
Angielski
Typ publikacji
Artykuł
Several computational methodologies rooted into density-functional theory (DFT) or Møller–Plesset second order perturbation theory (MP2) have been applied to study the anisole–ammonia and anisole–water 1:1 molecular complexes in the ground and first excited electronic states, with special reference to the role of dispersion interactions. Semi-empirical correction to account for dispersion (DFT-D), a recently parameterized semi-local density functional (M05-2X), and long-range correction scheme (LC-ωPBE and LC-PBE-TPSS) have been tested. The results are compared with Coupled-Cluster calculations and with state-of-the-art experimental spectroscopic data. Regarding the ground electronic state, the best description of structures and energies has been achieved by MP2 computations, including a counterpoise correction for the basis-set superposition error. Besides, the density functionals corrected for dispersion have provided qualitative and in some cases also quantitative agreement with the experimental and reference data at a much lower computational cost.
Słowa kluczowe
Dispersion interaction, Molecular complexes, DFT-D
Adres publiczny
http://dx.doi.org/10.1016/j.chemphys.2008.02.036
Strona internetowa wydawcy
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