Structural and Dynamical Properties and Vibrational Spectra of Bisulfate Ion in Water: A Study byAb InitioQuantum Mechanical Charge Field Molecular Dynamics

2010 ◽  
Vol 114 (35) ◽  
pp. 11561-11569 ◽  
Author(s):  
Viwat Vchirawongkwin ◽  
Chinapong Kritayakornupong ◽  
Bernd M. Rode
Keyword(s):  
Molecular Dynamics ◽  
Vibrational Spectra ◽  
Charge Field ◽  
Dynamical Properties ◽  
Mechanical Charge

scholarly journals Investigation of the Structural and Dynamical Properties of Cu+ in Liquid Ammonia: A Quantum Mechanical Charge Field (QMCF) Molecular Dynamics Study

2017 ◽  
Vol 17 (3) ◽  
pp. 531 ◽  
Author(s):  
Wahyu Dita Saputri ◽  
Karna Wijaya ◽  
Ria Armunanto
Keyword(s):  
Molecular Dynamics ◽  
Liquid Ammonia ◽  
Average Distance ◽  
Solvation Shell ◽  
Basis Set ◽  
Quantum Mechanical ◽  
Trajectory Data ◽  
Charge Field ◽  
Dynamical Properties ◽  
Mechanical Charge

A quantum mechanical charge field (QMCF) molecular dynamics (MD) simulation has been carried out to describe the structural and dynamical properties of Cu+ ion in liquid ammonia. The first and second shells were treated by ab initio quantum mechanics at the Hartree−Fock (HF) level with the DZP-Dunning basis set for ammonia and LANL2DZ ECP basis set for Cu. The system was equilibrated for 4 ps, then the trajectory data was collected every fifth step for 20 ps at 235.15 K. The structural analysis showed that in the first solvation shell, Cu+ is solvated by 4 ammonia molecules forming a stable structure of tetrahedral with Cu-N bond length of 2.15 Å, whereas in the second solvation shell there are 29 ammonia molecules that have an average distance of 4.79 Å to Cu+ ion. Mean residence time of 3.06 ps was observed for the ammonia ligand in the second solvation shell indicating for a highly unstable structure of the solvation shell. The obtained structure of the first solvation shell from this simulation is in excellent agreement with experimental data.

scholarly journals Palladium(ii) in liquid ammonia: an investigation of structural and dynamical properties by applying quantum mechanical charge field molecular dynamics (QMCF-MD)

2017 ◽  
Vol 46 (29) ◽  
pp. 9630-9638 ◽  
Author(s):  
Muhammad Saleh ◽  
Thomas S. Hofer
Keyword(s):  
Molecular Dynamics ◽  
Liquid Ammonia ◽  
Quantum Mechanical ◽  
Charge Field ◽  
Dynamical Properties ◽  
Mechanical Charge

The structural and dynamical properties of Pd2+ in liquid ammonia have been investigated via quantum mechanical charge field molecular dynamics.

The Hydration Structure of Sn(II): An ab initio Quantum Mechanical Charge Field Molecular Dynamics Study

2009 ◽  
Vol 113 (13) ◽  
pp. 4372-4378 ◽  
Author(s):  
Len Herald V. Lim ◽  
Thomas S. Hofer ◽  
Andreas B. Pribil ◽  
Bernd M. Rode
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Quantum Mechanical ◽  
Hydration Structure ◽  
Charge Field ◽  
Mechanical Charge

Structure and dynamics of methanol in water: A quantum mechanical charge field molecular dynamics study

2010 ◽  
Vol 32 (5) ◽  
pp. 886-892 ◽  
Author(s):  
Syed Tarique Moin ◽  
Thomas S. Hofer ◽  
Bernhard R. Randolf ◽  
Bernd M. Rode
Keyword(s):  
Molecular Dynamics ◽  
Quantum Mechanical ◽  
Structure And Dynamics ◽  
Charge Field ◽  
Mechanical Charge
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