MONTE CARLO SIMULATION OF I-, Br-, AND Cl- IN WATER USING AB INITIO PAIR POTENSIAL FUNCTIONS
| Main Author: | , Harno Dwi Pranowo |
|---|---|
| Format: | Article NonPeerReviewed |
| Terbitan: |
[Yogyakarta] : Fak. MIPA Universitas Gadjah Mada
, 2007
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| Online Access: |
https://repository.ugm.ac.id/93989/ http://repository.ugm.ac.id/digitasi/index.php?module=cari_hasil_full&idbuku=1788 |
Daftar Isi:
- <p>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.<br /> 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