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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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Molecular structure, Mulliken charge, frontier molecular orbital and first hyperpolarizability analysis on

S Azhagiri1, S Jayakumar2, S Gunasekaran3

  • 1Department of Physics, Presidency College (Autonomous), Chennai 600005, TN, India.

Spectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy
|February 4, 2014
PubMed

Keywords:
2-Nitroaniline4-Methoxy-2-nitroanilineDFTFirst hyperpolarizability

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