Femtosecond 2DIR spectroscopy of the nitrile stretching vibration of thiocyanate anions in liquid-to-supercritical heavy water. Spectral diffusion and libration-induced hydrogen-bond dynamics

Femtosecond two-dimensional infrared (2DIR) spectroscopy was carried out to study the dynamics of vibrational spectral diffusion of the nitrile stretching vibration of thiocyanate.

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Vibrational Spectral Diffusion and Hydrogen Bond Dynamics in Heavy Water from First Principles

The Journal of Physical Chemistry A ◽

10.1021/jp801405a ◽

2008 ◽

Vol 112 (23) ◽

pp. 5104-5112 ◽

Cited By ~ 101

Author(s):

Bhabani S. Mallik ◽

A. Semparithi ◽

Amalendu Chandra

Keyword(s):

Hydrogen Bond ◽

Heavy Water ◽

First Principles ◽

Spectral Diffusion ◽

Hydrogen Bond Dynamics

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Hydrogen bond dynamics and vibrational spectral diffusion in aqueous solution of formaldehyde: a first principles molecular dynamics study

Theoretical Chemistry Accounts ◽

10.1007/s00214-018-2333-x ◽

2018 ◽

Vol 137 (10) ◽

Cited By ~ 2

Author(s):

Vivek Kumar Yadav

Keyword(s):

Molecular Dynamics ◽

Aqueous Solution ◽

Hydrogen Bond ◽

First Principles ◽

Spectral Diffusion ◽

Hydrogen Bond Dynamics ◽

First Principles Molecular Dynamics

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A first principles molecular dynamics study of vibrational spectral diffusion and hydrogen bond dynamics in liquid methanol

Chemical Physics ◽

10.1016/j.chemphys.2012.09.006 ◽

2012 ◽

Vol 408 ◽

pp. 36-42 ◽

Cited By ~ 13

Author(s):

Vivek K. Yadav ◽

Anwesa Karmakar ◽

Jyoti Roy Choudhuri ◽

Amalendu Chandra

Keyword(s):

Molecular Dynamics ◽

Hydrogen Bond ◽

First Principles ◽

Spectral Diffusion ◽

Hydrogen Bond Dynamics ◽

First Principles Molecular Dynamics

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Water in Hydration Shell of an Azide Ion: Structure and Dynamics of Solute-water Hydrogen Bonds and Vibrational Spectral Diffusion from First Principles Simulations At Supercritical Condition

10.26434/chemrxiv.9808391 ◽

2019 ◽

Author(s):

Anwesa Karmakar

Keyword(s):

Hydrogen Bond ◽

Hydration Shell ◽

Solvation Shell ◽

Spectral Diffusion ◽

Supercritical Condition ◽

Time Dependent ◽

Dynamics Simulation ◽

Azide Ion ◽

Hydrogen Bond Dynamics ◽

Water Hydrogen

A series of ab initio MD simulations has been carried out for aqueous azide (N3-) ion solutions at three different densities and at supercritical condition (673 K) using Car-Parrinello molecular dynamics simulation. The time dependent trajectories at three different densities have been used to analyze the hydrogen bond dynamics, residence dynamics, dangling OD bond dynamics and spectral diffusion and underlying connections between them. The time dependent frequency of both the OD and NN stretching mode has been calculated using the time series analysis of the wavelet method. The population correlation function approach has been used to compute the hydrogen bond dynamics, dangling OD bond and residence dynamics of the Sc-water both inside and outside the solvation shell of the ion. The faster hydrogen bond dynamics has been observed in the vicinity of the azide ion, however the calculated OD stretching frequency is found to show red shift in the vicinity of the azide ion indicative to the formation of stronger ion-water hydrogen bond even at the supercritical condition. The overall hydrogen bond dynamics at the supercritical condition was faster with respect to the aqueous azide ion solutions at the ambient condition.

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