“On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface

In the present work, we provide an electronic structure based method for the “on-the-fly” determination of vibrational sum frequency generation (v-SFG) spectra. The predictive power of this scheme is demonstrated at the air-water interface. While the instantaneous fluctuations in dipole moment are o...

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Detalles Bibliográficos
Autores principales: Ojha, Deepak, Kühne, Thomas D.
Formato: Online Artículo Texto
Lenguaje:English
Publicado: MDPI 2020
Materias:
Article
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7504776/
https://www.ncbi.nlm.nih.gov/pubmed/32872259
http://dx.doi.org/10.3390/molecules25173939

Internet

https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7504776/
https://www.ncbi.nlm.nih.gov/pubmed/32872259
http://dx.doi.org/10.3390/molecules25173939

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