Infrared Spectroscopy and Hydrogen-Bond Dynamics of Liquid Water from Centroid Molecular Dynamics with an Ab Initio-Based Force Field

2009 ◽  
Vol 113 (39) ◽  
pp. 13118-13130 ◽  
Author(s):  
Francesco Paesani ◽  
Sotiris S. Xantheas ◽  
Gregory A. Voth
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio ◽  
Liquid Water ◽  
Hydrogen Bond Dynamics

scholarly journals Pressure Dependence of Hydrogen-Bond Dynamics in Liquid Water Probed by Ultrafast Infrared Spectroscopy

2016 ◽  
Vol 7 (18) ◽  
pp. 3579-3584 ◽  
Author(s):  
Andrea Lapini ◽  
Marco Pagliai ◽  
Samuele Fanetti ◽  
Margherita Citroni ◽  
Sandro Scandolo ◽  
...  
Keyword(s):  
Hydrogen Bond ◽  
Infrared Spectroscopy ◽  
Pressure Dependence ◽  
Liquid Water ◽  
Hydrogen Bond Dynamics ◽  
Ultrafast Infrared

Insights in quantum dynamical effects in the infrared spectroscopy of liquid water from a semiclassical study with an ab initio-based flexible and polarizable force field

2011 ◽  
Vol 135 (24) ◽  
pp. 244503 ◽  
Author(s):  
Jian Liu ◽  
William H. Miller ◽  
George S. Fanourgakis ◽  
Sotiris S. Xantheas ◽  
Sho Imoto ◽  
...  
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio ◽  
Liquid Water ◽  
Polarizable Force Field ◽  
Quantum Dynamical

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force
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