Concerted transfer of multiple protons in acid–water clusters: [(HCl)(H2O)]2 and [(HF)(H2O)]4

2017 ◽  
Vol 19 (31) ◽  
pp. 20641-20646
Author(s):  
I. Zakai ◽  
M. E. Varner ◽  
R. B. Gerber
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Water Clusters ◽  
Acid Water ◽  
Dynamics Simulations ◽  
Hydrogen Bonded

Molecular dynamics simulations using directly ab initio potentials are carried out for the ionically bonded clusters [(Cl−)(H3O+)]2 and [(F−)(H3O+)]4 to explore their transitions to the hydrogen-bonded [(HCl)(H2O)]2 and [(HF)(H2O)]4 structures during the first picosecond of simulation.

Nonadiabatic dynamics of floppy hydrogen bonded complexes: the case of the ionized ammonia dimer

2016 ◽  
Vol 18 (30) ◽  
pp. 20422-20432 ◽  
Author(s):  
Jan Chalabala ◽  
Petr Slavíček
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Molecular Dynamics Simulations ◽  
Nonadiabatic Dynamics ◽  
Adiabatic Dynamics ◽  
Dynamics Simulations ◽  
Ammonia Dimer ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Non-adiabatic dynamics of a floppy hydrogen bonded ammonia dimer was studied by ab initio molecular dynamics simulations.

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