AI Article Synopsis
- A hybrid method combining complex polarization propagator and molecular mechanics is introduced for studying molecular responses in varied environments like metallic surfaces and solvents.
- The method's effectiveness is showcased through simulations of the linear absorption spectra of p-nitroaniline at a gold/dimethyl sulfoxide interface in different spectral regions.
- Results indicate that the environmental factors significantly influence absorption cross-section shifts, with the solvent playing a critical role, particularly at higher frequencies near the carbon K-edge.
Article Abstract
We introduce a hybrid complex polarization propagator/molecular mechanics method for the calculation of near-resonant and resonant response properties of molecules in heterogeneous environments, which consist of a metallic surface, or nanoparticle, and a solvent. The applicability and performance of the method is demonstrated by computations of linear absorption spectra of p-nitroaniline physisorbed at a gold/dimethyl sulfoxide interface in the UV/vis and near-carbon-K-edge regions of the spectrum. It is shown that the shift of absorption cross-section induced by the heterogeneous environment varies significantly depending on the nature of the excited states encountered in the targeted frequency region as well as on the actual size of the resonant frequencies, and that the solvent component of the heterogeneous environment is responsible for the major part of the environmental shift, especially in the higher frequency range of the carbon K-edge region.
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| http://dx.doi.org/10.1021/acs.jctc.6b00255 | DOI Listing |
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