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- W2980630897 abstract "Abstract Vibrational sum-frequency generation spectroscopy is a powerful method to study the microscopic structure and dynamics of interfacial systems. Here we demonstrate a simple computational approach to calculate the time-dependent, frequency-resolved vibrational sum-frequency generation spectrum (TD-vSFG) of the air-water interface. Using this approach, we show that at the air-water interface, the transition of water molecules with bonded OH modes to free OH modes occurs at a time scale of $$sim$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:mo>~</mml:mo> </mml:math> 3 ps, whereas water molecules with free OH modes rapidly make a transition to a hydrogen-bonded state within $$sim$$ <mml:math xmlns:mml=http://www.w3.org/1998/Math/MathML> <mml:mo>~</mml:mo> </mml:math> 2 ps. Furthermore, we also elucidate the origin of the observed differential dynamics based on the time-dependent evolution of water molecules in the different local solvent environments." @default.
- W2980630897 created "2019-10-25" @default.
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- W2980630897 date "2019-10-15" @default.
- W2980630897 modified "2023-10-09" @default.
- W2980630897 title "Time-dependent vibrational sum-frequency generation spectroscopy of the air-water interface" @default.
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- W2980630897 doi "https://doi.org/10.1038/s42004-019-0220-6" @default.
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