Year: 2025
Type: article
Abstract: molecular dynamics. We calculated the vibrational sum-frequency generation spectra using surface-specific velocity-velocity correlation functions and used this to interpret the preferential orientation of interfacial water molecules in the presence of the field. Further, we use the time-averaged frequency distribution and frequency correlation functions to calculate the rate of vibrational correlation loss. The rate at which hydrogen bonds undergo breaking and reformation at the interface and in the presence of the field is explored using time-dependent vibrational sum-frequency generation spectroscopy. We find that OH modes show a faster rate of frequency correlation loss with a timescale of 4.7 ps in the presence of an external field, as compared to 5.7 ps under ambient conditions.
DOI: 10.1039/d5cp01877c
Authors: Deepak Ojha, Thomas D. Kühne
Language: English
Subfield: Atomic and Molecular Physics, and Optics
Field: Physics and Astronomy
Domain: Physical Sciences
Open Access status: hybrid
Funder: Universität Paderborn
OpenAlex ID: W4412758809