Time-dependent Surface enhanced Raman scattering: A theoretical approach

What is it about?

A new procedure for computing the time-dependent Raman scattering of molecules in the proximity of plasmonic nanoparticles (NP) is proposed, drawing inspiration from the pioneering Lee and Heller’s theory. This strategy is based on a preliminary simulation of the molecular vibronic wavefunction in presence of a plasmonic nanostructure and an incident light pulse. Subsequently, the Raman signal is evaluated through an inverse Fourier Transform of the coefficients’ dynamics. Employing a multiscale approach, the system is treated by coupling the quantum mechanical description of the molecule with the polarizable continuum model for the nanoparticle. This method offers a unique advantage by providing insights into the time evolution of the plasmon-enhanced Raman signal, tracking the dynamics of the incident electric field.

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Photo by Ayush Kumar on Unsplash

Photo by Ayush Kumar on Unsplash

Why is it important?

Our strategy not only provides for the total Raman signal at the process’s conclusion but gives transient information. Importantly, the flexibility of this approach allows for the simulation of various incident electric field profiles, enabling a closer alignment with experimental setups. This adaptability ensures that the method is relevant and applicable to diverse real-world scenarios.