Cu 2+ in liquid ammonia—The impact of solvent flexibility and electron correlation in ab initio quantum mechanical charge field molecular dynamics

2020 ◽  
Vol 41 (25) ◽  
pp. 2168-2176 ◽  
Author(s):  
Wahyu Dita Saputri ◽  
Harno Dwi Pranowo ◽  
Manuel J. Schuler ◽  
Thomas S. Hofer
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Electron Correlation ◽  
Liquid Ammonia ◽  
Quantum Mechanical ◽  
Charge Field ◽  
The Impact ◽  
Mechanical Charge

Co3+ and Ir3+ in pure liquid ammonia: Structure and dynamics from ab initio quantum mechanical charge field molecular dynamics

2020 ◽  
Vol 306 ◽  
pp. 112205
Author(s):  
Wahyu Dita Saputri ◽  
Salsabila Syani Sulaiman ◽  
Fauzi Ristika Sari ◽  
Sri Sudiono ◽  
Harno Dwi Pranowo ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Ab Initio ◽  
Liquid Ammonia ◽  
Quantum Mechanical ◽  
Pure Liquid ◽  
Structure And Dynamics ◽  
Charge Field ◽  
Mechanical Charge

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

Hydration of iron–porphyrins: ab initio quantum mechanical charge field molecular dynamics simulation study

2017 ◽  
Vol 19 (45) ◽  
pp. 30822-30833 ◽  
Author(s):  
Syed Tarique Moin ◽  
Thomas S. Hofer
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulation ◽  
Ab Initio ◽  
Md Simulation ◽  
Dynamics Simulation ◽  
Quantum Mechanical ◽  
Simulation Approach ◽  
Iron Porphyrins ◽  
Charge Field ◽  
Mechanical Charge

The ab initio quantum mechanical charge field molecular dynamics (QMCF-MD) simulation approach was successfully applied to Fe2+–P and Fe3+–P in water to evaluate their structural, dynamical and energetic properties.

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.

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