Erratum: “Observation of buried water molecules in phospholipid membranes by surface sum-frequency generation spectroscopy” [J. Chem. Phys. 131, 161107 (2009)]

2010 ◽  
Vol 133 (22) ◽  
pp. 229901 ◽  
Author(s):  
M. Sovago ◽  
E. Vartiainen ◽  
M. Bonn
Keyword(s):  
Chem Phys ◽  
Sum Frequency Generation ◽  
Water Molecules ◽  
Phospholipid Membranes ◽  
Sum Frequency ◽  
Sum Frequency Generation Spectroscopy ◽  
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.

scholarly journals Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Deepak Ojha ◽  
Thomas D. Kühne
Keyword(s):  
Free Water ◽  
Sum Frequency Generation ◽  
Water Molecules ◽  
Two Dimensional ◽  
Spectral Evolution ◽  
Sum Frequency ◽  
Sum Frequency Generation Spectroscopy ◽  
Air Water Interface ◽  
Frequency Generation ◽  
Hydrogen Bond Dynamics

AbstractVibrational sum-frequency generation (vSFG) spectroscopy allows the study of the structure and dynamics of interfacial systems. In the present work, we provide a simple recipe, based on a narrowband IR pump and broadband vSFG probe technique, to computationally obtain the two-dimensional vSFG spectrum of water molecules at the air–water interface. Using this technique, to study the time-dependent spectral evolution of hydrogen-bonded and free water molecules, we demonstrate that at the interface, the vibrational spectral dynamics of the free OH bond is faster than that of the bonded OH mode.

Temperature Dependence of the Air/Water Interface Revealed by Polarization Sensitive Sum-Frequency Generation Spectroscopy

2018 ◽  
Author(s):  
Daniel R. Moberg ◽  
Shelby C. Straight ◽  
Francesco Paesani
Keyword(s):  
Temperature Dependence ◽  
Low Frequency ◽  
Potential Energy Function ◽  
Md Simulations ◽  
Sum Frequency Generation ◽  
Water Molecules ◽  
Water Interface ◽  
Sum Frequency ◽  
Air Water Interface ◽  
Frequency Generation

<div> <div> <div> <p>The temperature dependence of the vibrational sum-frequency generation (vSFG) spectra of the the air/water interface is investigated using many-body molecular dynamics (MB-MD) simulations performed with the MB-pol potential energy function. The total vSFG spectra calculated for different polarization combinations are then analyzed in terms of molecular auto-correlation and cross-correlation contributions. To provide molecular-level insights into interfacial hydrogen-bonding topologies, which give rise to specific spectroscopic features, the vSFG spectra are further investigated by separating contributions associated with water molecules donating 0, 1, or 2 hydrogen bonds to neighboring water molecules. This analysis suggests that the low frequency shoulder of the free OH peak which appears at ∼3600 cm−1 is primarily due to intermolecular couplings between both singly and doubly hydrogen-bonded molecules. </p> </div> </div> </div>

scholarly journals Sum frequency generation spectroscopy in heterogeneous model catalysis: a minireview of CO-related processes

2021 ◽  
Author(s):  
Xia Li ◽  
Günther Rupprechter
Keyword(s):  
Surface Science ◽  
Science Studies ◽  
Ambient Pressure ◽  
Sum Frequency Generation ◽  
Heterogeneous Model ◽  
Model Catalysis ◽  
Sum Frequency ◽  
Pressure Surface ◽  
Sum Frequency Generation Spectroscopy ◽  
Frequency Generation

Sum frequency generation (SFG) vibrational spectroscopy is applied to ambient pressure surface science studies of adsorption and catalytic reactions at solid/gas interfaces.

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