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Simulating Surface-Enhanced Hyper-Raman Scattering Using Atomistic Electrodynamics-Quantum Mechanical Models.

Zhongwei Hu1, Dhabih V Chulhai1, Lasse Jensen1

  • 1Department of Chemistry, The Pennsylvania State University , 104 Chemistry Building, University Park, 16802, United States.

Journal of Chemical Theory and Computation
|October 30, 2016
PubMed
Summary
This summary is machine-generated.

We developed two atomistic models to simulate surface-enhanced hyper-Raman scattering (SEHRS), revealing the crucial role of field gradients (FG) in molecular interactions and spectral features, offering new insights into SEHRS theory.

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Area of Science:

  • Computational chemistry
  • Spectroscopy
  • Surface science

Background:

  • Surface-enhanced Raman scattering (SERS) is a powerful technique for molecular analysis.
  • Theoretical models for surface-enhanced hyper-Raman scattering (SEHRS) are limited, often neglecting atomistic details and resonance effects.

Purpose of the Study:

  • To develop and present two novel atomistic electrodynamics-quantum mechanical models for simulating SEHRS.
  • To investigate the influence of field gradients (FG) on SEHRS spectra and compare model predictions.

Main Methods:

  • Discrete Interaction Model/Quantum Mechanical (DIM/QM) model combining nanoparticle electrodynamics with time-dependent density functional theory.
  • Dressed-tensors method treating the molecule as a point-dipole and point-quadrupole interacting with local fields and FG.
  • Damped quadratic response theory for efficient treatment of resonance effects.

Main Results:

  • Simulated SEHRS spectra for benzene and pyridine using both models.
  • Demonstrated the significant role of FG effects in SEHRS, impacting surface selection rules and enhancement factors.
  • Found FG effects to be more pronounced in SEHRS than in SERS.

Conclusions:

  • Atomistic models accurately describe spectral features of small molecules in SEHRS by considering molecule-local field and FG interactions.
  • Significant differences in predicted SEHRS enhancements arise between the DIM/QM and dressed-tensors methods at short molecule-surface distances.