Applications
Simulating the perception of the colors of organic colorants

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Applications
Simulating the perception of the colors of organic colorants

Authors : Adèle D. LAURENT, Valérie WATHELET, Michaël BOUHY, Denis JACQUEMIN, Eric PERPÈTE

Review date: February 10, 2015 | Lire en français

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3. Applications

3.1 A brief reminder of computational chemistry

Thanks to theoretical chemistry, the visible spectrum of dyes such as anthraquinone or indigo can be rationalized in colorimetric terms. Solving the time-independent Schrödinger equation (27) determines the total energy of the molecule:

HΨ=EΨ( 27 )

where the Hamiltonian H is a non-relativistic operator, Ψ the wave function and E the associated energy. The wave function...

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