Chloride Ion in Liquid Hydroxylamine: Pair Potential Function and Monte Carlo Simulation

1994 ◽  
Vol 49 (7-8) ◽  
pp. 797-801
Author(s):  
Pornthep Sompornpisut ◽  
Sirirat Kokpol ◽  
Bernd M. Rode
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Potential Function ◽  
Energy Surface ◽  
Pair Potential ◽  
Chloride Ion ◽  
Solvation Shell ◽  
Basis Set ◽  
Basis Set Superposition Error ◽  
Solvent Molecules

Abstract An analytical pair potential function for the Cl--NH2OH interaction energy surface has been constructed based on basis set superposition error corrected ECP/DZP ab initio calculations. The potential has been tested by Monte Carlo simulation of a solution of one chloride ion in liquid hydroxylamine at 32 °C, leading to the conclusion that under these conditions Cl-forms a solvation shell of eight solvent molecules, coordinated via OH hydrogens.

scholarly journals MONTE CARLO SIMULATION OF I-, Br-, AND Cl- IN WATER USING AB INITIO PAIR POTENSIAL FUNCTIONS

2010 ◽  
Vol 7 (2) ◽  
pp. 154-159
Author(s):  
Harno Dwi Pranowo
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Ab Initio ◽  
Coordination Number ◽  
Radial Distribution ◽  
Pair Potential ◽  
Solvation Shell ◽  
Distribution Functions ◽  
Basis Set ◽  
Radial Distribution Functions

Monte Carlo simulations were performed for I-, Br- and Cl-, in water using ab initio pair potential. The systems consisting of one anion in 215 solvent molecules have been simulated at 298 K. Anion-water pair potentials have been newly developed based on ab initio calculations of split valence basis set plus polarization quality. The structure of the solvated ion is discussed in terms of radial distribution functions, coordination number and pair potential distribution. Structural properties were investigated by means of radial distribution functions and their running integration numbers, leading for the first solvation shell to an average 12.60 H2O around I- with I--O distance of 3.74 Å and I--H distance of 2.86 Å, 11.84 H2O around Br- with Br--O distance of 3.40 Å and Br--H distance of 2.42 Å, and 10.68 H2O around Cl- with Cl--O distance of 3.20 Å and Cl--H distance of 2.24 Å, respectively. The structure of the water-anion complexes are agreed with dipole orientation. Pair energy distribution of hydrated anions showed that the pair interaction energy are increase from I-, Cl-, to Br-, namely, -6.28, -9.98 and -13.67 kcal/mol, respectively. The coordination number distribution analysis for the first solvation shell of the all hydrated anions indicated a high exchange rate for the first solvation shell ligands.   Keywords: Monte Carlo simulation, halogen anion, ab initio

Monte Carlo Simulation of Magnesium Ion in 18.45 mol%Aqueous Ammonia Solution

1991 ◽  
Vol 46 (1-2) ◽  
pp. 111-116 ◽  
Author(s):  
Suchada Kheawsrikul ◽  
Supot V. Hannongbua ◽  
Bernd M. Rode
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Aqueous Ammonia ◽  
Solvation Shell ◽  
Ammonia Solution ◽  
Distribution Functions ◽  
Magnesium Ion ◽  
Radial Distribution Functions ◽  
Aqueous Ammonia Solution ◽  
Solvent Molecules

AbstractA Monte Carlo simulation has been performed for a magnesium ion in 18.45 mol% aqueous ammonia solution at 20 °C, using additive pairwise potential functions obtained from ab-initio calculations. The structural arrangement of the solvent molecules in the vicinity of the ion is discussed in terms of radial distribution functions and average molecular orientations. It was found that the first solvation shell of the ion consists of four water and three ammonia molecules, and the second shell of nine water and five ammonia molecules.

scholarly journals Intermolecular Lennard-Jones (22-11)Potential Energy Surface in Dimer of N8 Cubane Cluster

2017 ◽  
Vol 59 (2) ◽  
Author(s):  
Jamshid Najafpour
Keyword(s):  
Potential Energy ◽  
Potential Energy Surface ◽  
Ab Initio ◽  
Density Functional ◽  
Energy Surface ◽  
Separation Distance ◽  
Basis Set ◽  
Intermolecular Potential ◽  
Basis Set Superposition Error ◽  
Lennard Jones

<p>We have calculated the intermolecular potential energy surface (IPES) of the dimer of cubic N8 cluster using <em>ab initio </em>and the density functional theory (DFT) calculations. The <em>ab initio </em>(HF/3- 21G(d)) and DFT (B3LYP/6-31G(d) and aug-cc-pVDZ) calculations were performed for two relative orientations of N8-N8 system as a function of separation distance between the centers of cubic N8 clusters. In this research, the IPES, <em>U</em>(<em>r</em>), of the N8-N8 system is studied, where the edge of N8 approaches to face or edge of the other considered N8. Then, the Lennard-Jones (12-6) and (22-11) adjustable parameters are fitted to the computed interaction energies for edge-face and edge-edge orientations. In this research for the first time, the IPESs proportionated to the Lennard-Jones (22-11) potential are derived that are compatible with the computed IPES curves. Assuming a set of Lennard-Jones parameters, the second virial coefficients are obtained for the N8-N8 complex at a temperature range of 298 to 1000 K. Both the corrected and uncorrected basis set superposition error (BSSE) results are presented confirming the significance of including BSSE corrections.</p>

Monte Carlo Simulations with an Improved Potential Function for Cu(II)-Water Including Neighbour Ligand Corrections

1991 ◽  
Vol 46 (4) ◽  
pp. 357-362 ◽  
Author(s):  
Bernd M. Rode ◽  
Saiful M. Islam
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Potential Function ◽  
Hydration Shell ◽  
Pair Potential ◽  
Computational Effort ◽  
Direct Construction ◽  
Simple Method ◽  
Dilute Aqueous Solution ◽  
Simple Pair

Abstract Monte Carlo simulations for a Cu2+ ion in infinitely dilute aqueous solution were performed on the basis of a simple pair potential function leading to a first-shell coordination number of 8, in contrast to experimental data. A simple method was introduced therefore, which allows the direct construction of a pair potential containing the most relevant 3-body interactions by means of a correction for the nearest neighbour ligands in the ion's first hydration shell. This procedure leads to much improved results, without significant increase in computational effort during potential construction and simulation

Li+ in liquid hydroxylamine: intermolecular potential function and Monte Carlo simulation

1993 ◽  
Vol 172 (1) ◽  
pp. 7-12 ◽  
Author(s):  
Pornthep Sompornpisut ◽  
Sirirat Kokpol ◽  
Bernd M. Rode
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Potential Function ◽  
Intermolecular Potential

scholarly journals Intermolecular Potential Function for Copper (II)-Water Based on ab initio Calculations

1990 ◽  
Vol 45 (2) ◽  
pp. 184-188
Author(s):  
Saiful Islam ◽  
E. H. S. Anwander ◽  
M. M. Probst ◽  
B. M. Rode
Keyword(s):  
Ab Initio ◽  
Potential Function ◽  
Ab Initio Calculation ◽  
Energy Surface ◽  
Pair Potential ◽  
Basis Sets ◽  
Intermolecular Potential ◽  
Double Zeta ◽  
Dynamics Simulations ◽  
Effective Core Potentials

AbstractAn analytical pair potential function for the system Cu(II)-water has been derived by means of ab initio calculation of the corresponding energy surface, using double zeta + polarization basis sets and effective core potentials. Tests on the function show that it should be reliable for use in Monte Carlo or molecular dynamics simulations.

Sign in / Sign up

Export Citation Format

Share Document