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

2012 ◽  
Vol 408 ◽  
pp. 36-42 ◽  
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

Structure, Dynamics, and Spectral Diffusion of Water from First-Principles Molecular Dynamics

2014 ◽  
Vol 118 (50) ◽  
pp. 29401-29411 ◽  
Author(s):  
Arindam Bankura ◽  
Anwesa Karmakar ◽  
Vincenzo Carnevale ◽  
Amalendu Chandra ◽  
Michael L. Klein
Keyword(s):  
Molecular Dynamics ◽  
First Principles ◽  
Spectral Diffusion ◽  
Structure Dynamics ◽  
First Principles Molecular Dynamics

scholarly journals Effect of puckering motion and hydrogen bond formation on the vibrational circular dichroism spectrum of a flexible molecule: the case of (S)-1-indanol

2018 ◽  
Vol 20 (21) ◽  
pp. 14635-14646 ◽  
Author(s):  
Katia Le Barbu-Debus ◽  
Arne Scherrer ◽  
Aude Bouchet ◽  
Daniel Sebastiani ◽  
Rodolphe Vuilleumier ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Hydrogen Bond ◽  
Circular Dichroism ◽  
First Principles ◽  
Bond Formation ◽  
Vibrational Circular Dichroism ◽  
Hydrogen Bond Formation ◽  
Flexible Molecule ◽  
Circular Dichroïsm ◽  
First Principles Molecular Dynamics

Vibrational circular dichroism spectra of (S)-1-indanol in DMSO and CCl4 are described by cluster-in-the-bulk static calculations and first principles molecular dynamics.

Temperature dependence of the ultrafast vibrational echo spectroscopy of OD modes in liquid water from first principles simulations

2019 ◽  
Vol 21 (12) ◽  
pp. 6485-6498 ◽  
Author(s):  
Deepak Ojha ◽  
Amalendu Chandra
Keyword(s):  
Molecular Dynamics ◽  
Temperature Dependence ◽  
Liquid Water ◽  
First Principles ◽  
Spectral Diffusion ◽  
Vibrational Echo ◽  
First Principles Molecular Dynamics

The temperature dependence of the vibrational spectral diffusion of OD modes in liquid water is investigated through calculations of vibrational echo spectral observables from first principles molecular dynamics.

A first-principles theoretical study of hydrogen-bond dynamics and vibrational spectral diffusion in aqueous ionic solution: Water in the hydration shell of a fluoride ion

2012 ◽  
Vol 85 (1) ◽  
pp. 27-40 ◽  
Author(s):  
Jyoti Roy Choudhuri ◽  
Vivek K. Yadav ◽  
Anwesa Karmakar ◽  
Bhabani S. Mallik ◽  
Amalendu Chandra
Keyword(s):  
Hydrogen Bond ◽  
First Principles ◽  
Hydration Shell ◽  
Spectral Diffusion ◽  
Fluoride Ion ◽  
Water Molecules ◽  
Deuterated Water ◽  
Anion Hydration ◽  
Hydrogen Bond Dynamics ◽  
Water Hydrogen

We present a first-principles simulation study of vibrational spectral diffusion and hydrogen-bond dynamics in solution of a fluoride ion in deuterated water. The present calculations are based on ab initio molecular dynamics simulation for trajectory generation and wavelet analysis for calculations of frequency fluctuations. The O–D bonds of deuterated water in the anion hydration shell are found to have lower stretching frequency than the bulk water. The dynamical calculations of vibrational spectral diffusion for hydration shell water molecules reveal three time scales: a short-time relaxation (~100 fs) corresponding to the dynamics of intact ion-water hydrogen bonds, a slower relaxation (~7.5 ps) corresponding to the lifetimes of fluoride ion-water hydrogen bonds, and an even longer time scale (~26 ps) associated with the escape dynamics of water from the anion hydration shell. However, the slowest time scale is not observed when the vibrational spectral diffusion is calculated over O–D bonds of all water molecules, including those in the bulk.

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