Citation: Jian De GU, Jing Lai ZHANG, An Min TIAN, Guo Sen YAN. AN AB INITIO N₂-H₂O POTENTIAL FOR COMPUTER SIMULATIONS[J]. Chinese Chemical Letters, ;1995, 6(2): 169-172. shu

AN AB INITIO N₂-H₂O POTENTIAL FOR COMPUTER SIMULATIONS

Chemistry Dept. of Sichuan University, Chengdu 610064

Received Date: 5 September 1994

N₂-H₂O system was studied by ab initio SCF calculations with a 6-31G^** basis set.The results were fitted to an analytical function assuming pairwise additivity for the interaction between individual centres.The analytical funetions were Lennard-Jones 10-6 and exponential form.A satisfactory fitting result was achieved by the simulated anneal algorithm.Special care was paid to repulsive region,which gives the important contributions to the formation of the first solvation shell of apoler solutes.
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