MONTE CARLO SIMULATION OF I<sup>-</sup>, Br<sup>-</sup>, AND Cl<sup>-</sup> IN WATER USING AB INITIO PAIR POTENSIAL 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 basi...
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| Format: | Article |
| Language: | English |
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Universitas Gadjah Mada
2010-06-01
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| Series: | Indonesian Journal of Chemistry |
| Online Access: | https://jurnal.ugm.ac.id/ijc/article/view/21691 |