Abstract
Many-body effects in the Li +–NH 3 system have been examined, using ab initio calculations. Potential energy surfaces of the three-body effect in the Li +–(NH 3) 2 complex have been demonstrated. A three-body potential function was developed from more than 6000 configurations of the Li +–(NH 3) 2 complexes. Monte Carlo simulations were performed with and without the three-body correction functions. The results show that the error of the pair approximation in the octahedral complex is 23%. Only slight changes in the three-body energies due to rotation of the molecules in the tetrahedral and octahedral complexes were yielded and they were excluded from the development of the three-body correction function. The first shell coordination number of 6 is the same for both simulations.
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