A Theoretical Analysis of the Sum Frequency Generation Spectrum of the Water Surface. II. Time-Dependent Approach

2002 ◽  
Vol 106 (3) ◽  
pp. 673-685 ◽  
Author(s):  
Akihiro Morita ◽  
James T. Hynes
Keyword(s):  
Theoretical Analysis ◽  
Water Surface ◽  
Sum Frequency Generation ◽  
Time Dependent ◽  
Sum Frequency ◽  
Generation Spectrum ◽  
Frequency Generation

scholarly journals Time-dependent vibrational sum-frequency generation spectroscopy of the air-water interface

2019 ◽  
Vol 2 (1) ◽  
Author(s):  
Deepak Ojha ◽  
Naveen Kumar Kaliannan ◽  
Thomas D. Kühne
Keyword(s):  
Sum Frequency Generation ◽  
Time Dependent ◽  
Water Molecules ◽  
Water Interface ◽  
Sum Frequency ◽  
Generation Spectrum ◽  
Structure And Dynamics ◽  
Sum Frequency Generation Spectroscopy ◽  
Air Water Interface ◽  
Frequency Generation

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 $$\sim$$ ~ 3 ps, whereas water molecules with free OH modes rapidly make a transition to a hydrogen-bonded state within $$\sim$$ ~ 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.

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