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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

Published on: January 25, 2020

Limited rotational and rovibrational line lists computed with highly accurate quartic force fields and ab initio

Ryan C Fortenberry1, Xinchuan Huang, David W Schwenke

  • 1NASA Ames Research Center, Moffett Field, CA 94035-1000, USA.

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|May 23, 2013
PubMed

Keywords:
Coupled cluster theoryDipole surfacesMøller–Plesset perturbation theoryRotational spectroscopyVibrational spectroscopy

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