Acta Chimica Sinica ›› 1996, Vol. 54 ›› Issue (4): 320-324. Previous Articles     Next Articles

Original Articles

用于计算机模拟的ab initio N2-H2O势

顾健德;张敬来;田安民;鄢国森   

  1. 四川大学化学系
  • 出版日期:1996-04-15 发布日期:1996-04-15

An ab initio N2-H2O potential for computer simulations

GU JIANDE;ZHANG JINGLAI;TIAN ANMIN;YAN GUOSEN   

  • Online:1996-04-15 Published:1996-04-15

N2-H2O system was studied by ab initio SCF calculations with a 6-31G^*^* basis set. The resulted 200 data were fitted to an analytical function assuming pairwise additivity for the interaction between individual centres. The analytical functions 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.

Key words: WATER, NITROGEN, COMPUTERIZED SIMULATION, AB INITIO CALCULATION

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