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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
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Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

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Basis sets for the evaluation of van der Waals complex interaction energies: Ne-N2 intermolecular potential and

Angelika Baranowska-Łączkowska1, Berta Fernández

  • 1Institute of Physics, Kazimierz Wielki University, Plac Weyssenhoffa 11, PL-85072, Bydgoszcz, Poland.

Journal of Computational Chemistry
|December 31, 2013
PubMed

Keywords:
Ne-N2 van der Waals complex • intermolecular potential energy surface • CCSD(T) method • LPol- and aug-pc-2 basis sets • microwave spectrum

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