On the solvation of lithium ions in liquid ammonia: Monte Carlo simulations with a three-body potential

Many-body effects in the Li+–NH3 system have been examined, using ab initio calculations. Potential energy surfaces of the three-body effect in the Li+–(NH3)2 complex have been demonstrated. A three-body potential function was developed from more than 6000 configurations of the Li+–(NH3)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.